BioLiP

PDB

BioLiP

PDB CCD ID:

NXP

Number of entries in BioLiP:

Chemical formula:

C18 H18 N6 O

InChI:

InChI=1S/C18H18N6O/c1-11(23-24-18(19)20)12-6-8-13(9-7-12)22-17(25)15-10-21-16-5-3-2-4-14(15)16/h2-10,21H,1H3,(H,22,25)(H4,19,20,24)/b23-11+

InChIKey:

BTFCNWPQBVODIL-FOKLQQMPSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c2c1ccccc1nc2)Nc3ccc(\C(=N\NC(=[N@H])N)C)cc3
OpenEye OEToolkits 1.7.0	C/C(=N\NC(=N)N)/c1ccc(cc1)NC(=O)c2c[nH]c3c2cccc3
CACTVS 3.370	CC(=NNC(N)=N)c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1
OpenEye OEToolkits 1.7.0	CC(=NNC(=N)N)c1ccc(cc1)NC(=O)c2c[nH]c3c2cccc3
CACTVS 3.370	CC(=N\NC(N)=N)/c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1

Name:

N-{4-[(1E)-N-CARBAMIMIDOYLETHANEHYDRAZONOYL]PHENYL}-1H-INDOLE-3-CARBOXAMIDE

ZINC:

ZINC000098209248

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).