PLG0206   Click here for help

GtoPdb Ligand ID: 13313

Synonyms: WLBU2
Compound class: Peptide
Comment: PLG0206 is an engineered cationic antibacterial peptide designed using the physicochemical properties of naturally-occurring antimicrobial peptides [1]. It disrupts bacterial biofilms and is being developed by Peptilogics as a potential treatment in periprosthetic joint infections.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES C[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H]([C@@H](C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@H](C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CNC4=C3C=CC=C4)C(=O)N[C@@H]([C@H](C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@H](C)C)NC(=O)[C@H](CC5=CNC6=C5C=CC=C6)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N
Isomeric SMILES C([C@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC=1C=2C(NC1)=CC=CC2)NC([C@@H](NC([C@H](CCCNC(=N)N)N)=O)CCCNC(=N)N)=O)=O)[C@H](C)C)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)[C@H](C)C)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC=3C=4C(NC3)=CC=CC4)C(N[C@H](C(N[C@H](C(N[C@@H](CCCNC(=N)N)C(O)=O)=O)CCCNC(=N)N)=O)[C@H](C)C)=O)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)[C@H](C)C)=O)C(C)C)=O)CCCNC(=N)N)=O)C(C)C)=O)[C@@H](C)C)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)[C@@H](C)C)=O)C=5C=6C(NC5)=CC=CC6
InChI InChI=1S/C151H260N66O25/c1-74(2)107(210-124(227)100(51-32-64-188-148(171)172)198-118(221)97(48-29-61-185-145(165)166)201-131(234)108(75(3)4)213-127(230)104(68-82-71-192-89-40-20-17-36-85(82)89)207-121(224)92(43-24-56-180-140(155)156)195-115(218)88(152)39-23-55-179-139(153)154)130(233)200-95(46-27-59-183-143(161)162)116(219)196-93(44-25-57-181-141(157)158)122(225)208-105(69-83-72-193-90-41-21-18-37-86(83)90)128(231)214-109(76(5)6)132(235)202-98(49-30-62-186-146(167)168)119(222)199-101(52-33-65-189-149(173)174)125(228)211-113(80(13)14)136(239)217-112(79(11)12)135(238)205-102(53-34-66-190-150(175)176)126(229)212-114(81(15)16)137(240)216-111(78(9)10)134(237)203-96(47-28-60-184-144(163)164)117(220)197-94(45-26-58-182-142(159)160)123(226)209-106(70-84-73-194-91-42-22-19-38-87(84)91)129(232)215-110(77(7)8)133(236)204-99(50-31-63-187-147(169)170)120(223)206-103(138(241)242)54-35-67-191-151(177)178/h17-22,36-38,40-42,71-81,88,92-114,192-194H,23-35,39,43-70,152H2,1-16H3,(H,195,218)(H,196,219)(H,197,220)(H,198,221)(H,199,222)(H,200,233)(H,201,234)(H,202,235)(H,203,237)(H,204,236)(H,205,238)(H,206,223)(H,207,224)(H,208,225)(H,209,226)(H,210,227)(H,211,228)(H,212,229)(H,213,230)(H,214,231)(H,215,232)(H,216,240)(H,217,239)(H,241,242)(H4,153,154,179)(H4,155,156,180)(H4,157,158,181)(H4,159,160,182)(H4,161,162,183)(H4,163,164,184)(H4,165,166,185)(H4,167,168,186)(H4,169,170,187)(H4,171,172,188)(H4,173,174,189)(H4,175,176,190)(H4,177,178,191)/t88-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-/m0/s1
InChI Key IPTOEBOJTUAETA-GBIRDKSFSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Peptide
Synonyms Click here for help
WLBU2
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo PLG0206
Other databases
CAS Registry No. 847061-43-2 (source: Scifinder)
ChEMBL Ligand CHEMBL439312
DrugBank Ligand DB18116
GtoPdb PubChem SID 496703283
PubChem CID 16152467
Search Google for chemical match using the InChIKey IPTOEBOJTUAETA-GBIRDKSFSA-N
Search Google for chemicals with the same backbone IPTOEBOJTUAETA
UniChem Compound Search for chemical match using the InChIKey IPTOEBOJTUAETA-GBIRDKSFSA-N
UniChem Connectivity Search for chemical match using the InChIKey IPTOEBOJTUAETA-GBIRDKSFSA-N