BioLiP

PDB

BioLiP

PDB CCD ID:

MI2

Number of entries in BioLiP:

Chemical formula:

C16 H15 N3

InChI:

InChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-9-12-8-11(16(17)18)6-7-14(12)19-15/h2-9,19H,1H3,(H3,17,18)

InChIKey:

YOZKTHGEOJHIDP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]N=C(c1ccc2c(c1)cc([nH]2)c3ccccc3C)N
OpenEye OEToolkits 1.5.0	[H]/N=C(\c1ccc2c(c1)cc([nH]2)c3ccccc3C)/N
ACDLabs 10.04	[N@H]=C(c1cc2c(cc1)nc(c2)c3ccccc3C)N
CACTVS 3.341	Cc1ccccc1c2[nH]c3ccc(cc3c2)C(N)=N

Name:

2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE

DrugBank:

DB08184

ZINC:

ZINC000024805501

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).