α-conotoxin PnIA   Click here for help

GtoPdb Ligand ID: 3982

Compound class: Peptide or derivative
Comment: From the venom duct of the Conus pennaceus (Feathered cone) (Conus episcopus)

α-conotoxin PnIA 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.

✖
Canonical SMILES NCC(=O)NC1CSSCC2NC(=O)C3CCCN3C(=O)C3N(C(=O)C(NC(=O)C(NC(=O)C(NC1=O)CSSCC(NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C)C)CC(=O)N)CC(=O)N)C(=O)N)CO)CC(C)C)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](Cc1ccc(cc1)O)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)C)C)CC(=O)N)CC(=O)N)C(=O)N)CO)CC(C)C)CCC3
InChI InChI=1S/C65H95N19O22S4/c1-29(2)18-37-63(104)84-17-7-10-46(84)65(106)83-16-6-9-45(83)62(103)81-42-27-110-108-26-41(72-49(89)23-66)59(100)80-43(60(101)78-39(24-85)57(98)76-37)28-109-107-25-40(51(69)92)79-54(95)34(19-32-11-13-33(86)14-12-32)74-56(97)36(22-50(90)91)75-61(102)44-8-5-15-82(44)64(105)38(21-48(68)88)77-55(96)35(20-47(67)87)73-53(94)31(4)70-52(93)30(3)71-58(42)99/h11-14,29-31,34-46,85-86H,5-10,15-28,66H2,1-4H3,(H2,67,87)(H2,68,88)(H2,69,92)(H,70,93)(H,71,99)(H,72,89)(H,73,94)(H,74,97)(H,75,102)(H,76,98)(H,77,96)(H,78,101)(H,79,95)(H,80,100)(H,81,103)(H,90,91)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
InChI Key VUVGEYBNLLGGBG-MVPSLEAZSA-N
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
nicotinic acetylcholine receptor α3 subunit Hs Antagonist Antagonist - - -
⤷ α3β2
nicotinic acetylcholine receptor α5 subunit Hs Antagonist Antagonist - - -
⤷