BioLiP

PDB

BioLiP

PDB CCD ID:

8XL

Number of entries in BioLiP:

Chemical formula:

C11 H8 N2

InChI:

InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H/b7-6-

InChIKey:

JQMYMZZLIOIXEO-SREVYHEPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	[C-]#[N+]/C=C\c1c[nH]c2c1cccc2
CACTVS 3.385	[C-]#[N+]C=Cc1c[nH]c2ccccc12
CACTVS 3.385	[C-]#[N+]\C=C/c1c[nH]c2ccccc12
OpenEye OEToolkits 1.7.6	[C-]#[N+]C=Cc1c[nH]c2c1cccc2
ACDLabs 12.01	c2ccc1c([C@H]=[C@H][N+]#[C-])cnc1c2

Name:

3-[(Z)-2-isocyanoethenyl]-1H-indole

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).