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PTHrP-(107-139)   Click here for help

GtoPdb Ligand ID: 3719

Synonyms: osteostatin (rat) | parathyroid hormone-related peptide 107-139 | PTHrP (107-139)
Compound class: Endogenous peptide in human, mouse or rat
Species: Rat
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 OCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCN=C(N)N)CO)CO)CCC(=O)O)CC(C)C)CO)C(O)C)CO)C(O)C)CO)C(O)C)Cc1c[nH]cn1)CCC(=O)N)CC(=O)O)CCC(=O)O)CC(C)C)CC(C)C)NC(=O)CNC(=O)C(C(O)C)NC(=O)C(C(O)C)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)N)CCCN=C(N)N)CO)C
Isomeric SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChI InChI=1S/C145H229N43O54/c1-64(2)45-83(161-102(203)53-156-115(213)89(56-189)162-103(204)54-158-133(231)109(69(9)197)183-137(235)110(70(10)198)179-104(205)55-157-127(225)96-27-18-40-184(96)140(238)87(48-74-51-155-77-24-15-14-23-76(74)77)171-114(212)67(7)160-122(220)90(57-190)173-116(214)78(25-16-38-153-144(148)149)164-132(230)108(147)68(8)196)118(216)168-84(46-65(3)4)119(217)163-79(33-36-105(206)207)117(215)172-88(50-107(210)211)141(239)187-43-21-28-97(187)128(226)166-80(32-35-101(146)202)138(236)185-41-19-29-98(185)129(227)170-86(49-75-52-152-63-159-75)121(219)180-112(72(12)200)136(234)178-95(62-195)142(240)188-44-22-31-100(188)131(229)182-113(73(13)201)135(233)177-94(61-194)126(224)181-111(71(11)199)134(232)176-93(60-193)124(222)169-85(47-66(5)6)120(218)165-81(34-37-106(208)209)139(237)186-42-20-30-99(186)130(228)175-92(59-192)125(223)174-91(58-191)123(221)167-82(143(241)242)26-17-39-154-145(150)151/h14-15,23-24,51-52,63-73,78-100,108-113,155,189-201H,16-22,25-50,53-62,147H2,1-13H3,(H2,146,202)(H,152,159)(H,156,213)(H,157,225)(H,158,231)(H,160,220)(H,161,203)(H,162,204)(H,163,217)(H,164,230)(H,165,218)(H,166,226)(H,167,221)(H,168,216)(H,169,222)(H,170,227)(H,171,212)(H,172,215)(H,173,214)(H,174,223)(H,175,228)(H,176,232)(H,177,233)(H,178,234)(H,179,205)(H,180,219)(H,181,224)(H,182,229)(H,183,235)(H,206,207)(H,208,209)(H,210,211)(H,241,242)(H4,148,149,153)(H4,150,151,154)/t67-,68+,69+,70+,71+,72+,73+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,108-,109-,110-,111-,112-,113-/m0/s1
InChI Key XGMQCPAHDHXSHS-BPXTXZCYSA-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/)
Peptide Sequence Click here for help
TRSAWPGTTGSGLLEDPQPHTSPTSTSLEPSSR
Thr-Arg-Ser-Ala-Trp-Pro-Gly-Thr-Thr-Gly-Ser-Gly-Leu-Leu-Glu-Asp-Pro-Gln-Pro-His-Thr-Ser-Pro-Thr-Ser-Thr-Ser-Leu-Glu-Pro-Ser-Ser-Arg
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel