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SAAP-148   Click here for help

GtoPdb Ligand ID: 13873

Synonyms: P148
Compound class: Peptide
Comment: SAAP-148 is the lead from a series of synthetic peptides based on the human antimicrobial peptide LL-37 [1].
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 CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)NC(CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)NC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CNC6=C5C=CC=C6)C(=O)NC(CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)NC(CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(CCCCN)C(=O)N7CCCC7C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)C
Isomeric SMILES CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)NC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)NC(CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)NC(CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(CCCCN)C(=O)N7CCCC7C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)C
InChI InChI=1S/C157H261N49O27/c1-87(2)77-116(183-94(15)207)140(221)188-105(47-23-29-65-158)131(212)186-113(57-39-75-180-157(174)175)139(220)204-127(92(11)12)151(232)202-123(84-98-86-182-103-46-22-20-44-101(98)103)147(228)192-107(49-25-31-67-160)132(213)187-112(56-38-74-179-156(172)173)138(219)203-126(91(9)10)150(231)201-121(81-95-41-17-16-18-42-95)144(225)191-109(51-27-33-69-162)135(216)196-119(80-90(7)8)143(224)198-118(79-89(5)6)142(223)189-106(48-24-30-66-159)130(211)185-111(55-37-73-178-155(170)171)136(217)199-120(82-96-59-61-99(208)62-60-96)145(226)200-122(83-97-85-181-102-45-21-19-43-100(97)102)146(227)193-110(54-36-72-177-154(168)169)133(214)194-114(63-64-125(164)209)137(218)197-117(78-88(3)4)141(222)190-108(50-26-32-68-161)134(215)195-115(52-28-34-70-163)152(233)206-76-40-58-124(206)148(229)205-128(93(13)14)149(230)184-104(129(165)210)53-35-71-176-153(166)167/h16-22,41-46,59-62,85-93,104-124,126-128,181-182,208H,23-40,47-58,63-84,158-163H2,1-15H3,(H2,164,209)(H2,165,210)(H,183,207)(H,184,230)(H,185,211)(H,186,212)(H,187,213)(H,188,221)(H,189,223)(H,190,222)(H,191,225)(H,192,228)(H,193,227)(H,194,214)(H,195,215)(H,196,216)(H,197,218)(H,198,224)(H,199,217)(H,200,226)(H,201,231)(H,202,232)(H,203,219)(H,204,220)(H,205,229)(H4,166,167,176)(H4,168,169,177)(H4,170,171,178)(H4,172,173,179)(H4,174,175,180)/t104-,105-,106?,107-,108-,109-,110?,111-,112?,113?,114-,115?,116-,117?,118-,119?,120?,121?,122-,123?,124?,126-,127-,128-/m0/s1
InChI Key LFLJAXNMPOOIQF-VRLBGABKSA-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
P148
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo SAAP-148
Other databases
PubChem CID 171391899
Search Google for chemical match using the InChIKey LFLJAXNMPOOIQF-VRLBGABKSA-N
Search Google for chemicals with the same backbone LFLJAXNMPOOIQF
UniChem Compound Search for chemical match using the InChIKey LFLJAXNMPOOIQF-VRLBGABKSA-N
UniChem Connectivity Search for chemical match using the InChIKey LFLJAXNMPOOIQF-VRLBGABKSA-N