α-conotoxin AuIB   Click here for help

GtoPdb Ligand ID: 3973

Compound class: Peptide
Comment: From Conus aulicus (Court cone)
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 NCC(=O)NC1CSSCC2NC(=O)C3CCCN3C(=O)C3N(C(=O)C(NC(=O)C(NC(=O)C(NC1=O)CSSCC(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)Cc1ccccc1)C)C(O)C)CC(=O)N)C(=O)N)CO)Cc1ccc(cc1)O)CCC3
Isomeric SMILES NCC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)Cc1ccccc1)C)[C@H](O)C)CC(=O)N)C(=O)N)CO)Cc1ccc(cc1)O)CCC3
InChI InChI=1S/C65H89N17O21S4/c1-31-53(91)79-51(32(2)84)62(100)74-39(23-48(67)86)64(102)80-18-6-11-45(80)60(98)72-37(24-50(88)89)55(93)76-41(52(68)90)27-104-106-29-43-59(97)75-40(26-83)56(94)73-38(22-34-14-16-35(85)17-15-34)63(101)82-20-8-13-47(82)65(103)81-19-7-12-46(81)61(99)78-44(30-107-105-28-42(57(95)77-43)70-49(87)25-66)58(96)71-36(54(92)69-31)21-33-9-4-3-5-10-33/h3-5,9-10,14-17,31-32,36-47,51,83-85H,6-8,11-13,18-30,66H2,1-2H3,(H2,67,86)(H2,68,90)(H,69,92)(H,70,87)(H,71,96)(H,72,98)(H,73,94)(H,74,100)(H,75,97)(H,76,93)(H,77,95)(H,78,99)(H,79,91)(H,88,89)/t31-,32+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1
InChI Key SVNSCQIKKAACJG-SBLJLSJOSA-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/)

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