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
Click here for help

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.

✖
Click here for structure editor
SMILES / InChI / InChIKey
Click here for help

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/)

✖
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]