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proinsulin C-peptide   Click here for help

GtoPdb Ligand ID: 6145

Compound class: Endogenous peptide in human, mouse or rat
Species: Human

proinsulin C-peptide is commercially available from our sponsors

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)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)N)CC(C)C)CO)CCC(=O)O)CC(C)C)C)CC(C)C)CCC(=O)N)CC(C)C)NC(=O)CNC(=O)C(NC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)CNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)CNC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)N)C)CCC(=O)O)CC(=O)O)CC(C)C)CCC(=O)N)CCC(=O)N)CCC(=O)O)CC(C)C)C
Isomeric SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChI InChI=1S/C129H211N35O48/c1-58(2)42-77(155-113(195)74(31-39-102(184)185)151-127(209)105(65(15)16)162-114(196)71(25-32-88(131)167)145-95(174)54-141-126(208)104(64(13)14)161-115(197)72(26-33-89(132)168)150-118(200)80(45-61(7)8)156-121(203)83(48-103(186)187)159-112(194)73(30-38-101(182)183)148-107(189)67(18)143-109(191)69(130)24-36-99(178)179)111(193)138-50-93(172)135-49-92(171)136-55-98(177)163-40-20-22-86(163)124(206)140-51-94(173)142-66(17)106(188)137-52-96(175)146-84(56-165)122(204)157-81(46-62(9)10)119(201)152-75(27-34-90(133)169)128(210)164-41-21-23-87(164)125(207)160-78(43-59(3)4)116(198)144-68(19)108(190)154-79(44-60(5)6)117(199)149-70(29-37-100(180)181)110(192)139-53-97(176)147-85(57-166)123(205)158-82(47-63(11)12)120(202)153-76(129(211)212)28-35-91(134)170/h58-87,104-105,165-166H,20-57,130H2,1-19H3,(H2,131,167)(H2,132,168)(H2,133,169)(H2,134,170)(H,135,172)(H,136,171)(H,137,188)(H,138,193)(H,139,192)(H,140,206)(H,141,208)(H,142,173)(H,143,191)(H,144,198)(H,145,174)(H,146,175)(H,147,176)(H,148,189)(H,149,199)(H,150,200)(H,151,209)(H,152,201)(H,153,202)(H,154,190)(H,155,195)(H,156,203)(H,157,204)(H,158,205)(H,159,194)(H,160,207)(H,161,197)(H,162,196)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,211,212)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,104-,105-/m0/s1
InChI Key VOUAQYXWVJDEQY-QENPJCQMSA-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/)
References
1. Lindfors L, Sundström L, Fröderberg Roth L, Meuller J, Andersson S, Kihlberg J. (2020)
Is GPR146 really the receptor for proinsulin C-peptide?.
Bioorg Med Chem Lett, 30 (13): 127208. [PMID:32354568]
2. Yosten GL, Kolar GR, Redlinger LJ, Samson WK. (2013)
Evidence for an interaction between proinsulin C-peptide and GPR146.
J Endocrinol, 218 (2): B1-8. [PMID:23759446]