α-conotoxin TxIA   Click here for help

GtoPdb Ligand ID: 4011

Compound class: Peptide or derivative
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.

✖
Canonical SMILES CCC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CS)CC(C)C)CC(=O)O)CC(=O)N)CC(=O)N)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CS)CS)CO)CCCN=C(N)N)CS)C
Isomeric SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O
InChI InChI=1S/C65H107N21O22S4/c1-6-30(4)49(60(103)72-31(5)50(93)75-34(20-45(67)88)52(95)78-36(21-46(68)89)62(105)84-16-8-12-42(84)58(101)77-35(22-48(91)92)53(96)76-33(19-29(2)3)51(94)82-41(28-112)64(107)108)83-57(100)40(27-111)81-59(102)43-13-9-17-85(43)63(106)44-14-10-18-86(44)61(104)32(11-7-15-71-65(69)70)74-54(97)37(24-87)79-56(99)39(26-110)80-55(98)38(25-109)73-47(90)23-66/h29-44,49,87,109-112H,6-28,66H2,1-5H3,(H2,67,88)(H2,68,89)(H,72,103)(H,73,90)(H,74,97)(H,75,93)(H,76,96)(H,77,101)(H,78,95)(H,79,99)(H,80,98)(H,81,102)(H,82,94)(H,83,100)(H,91,92)(H,107,108)(H4,69,70,71)/t30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,49-/m0/s1
InChI Key FIRBQKFGNFGBRC-NLBWWLDMSA-N
Classification Click here for help
Compound class Peptide or derivative
Database Links Click here for help
GtoPdb PubChem SID 178100837
PubChem CID 46226500
Search Google for chemical match using the InChIKey FIRBQKFGNFGBRC-NLBWWLDMSA-N
Search Google for chemicals with the same backbone FIRBQKFGNFGBRC
UniChem Compound Search for chemical match using the InChIKey FIRBQKFGNFGBRC-NLBWWLDMSA-N
UniChem Connectivity Search for chemical match using the InChIKey FIRBQKFGNFGBRC-NLBWWLDMSA-N