BioLiP

PDB

BioLiP

PDB CCD ID:

D1A

Number of entries in BioLiP:

Chemical formula:

C18 H17 N7 O3

InChI:

InChI=1S/C18H17N7O3/c1-10(23-24-18(19)20)11-5-7-13(8-6-11)21-17(26)14-9-12-3-2-4-15(25(27)28)16(12)22-14/h2-9,22H,1H3,(H,21,26)(H4,19,20,24)/b23-10+

InChIKey:

ZKHRFTLMLVMQMS-AUEPDCJTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=NNC(N)=N)c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-])=O)c2)cc1
OpenEye OEToolkits 1.9.2	CC(=NNC(=N)N)c1ccc(cc1)NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O-]
ACDLabs 12.01	[O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc3ccc(\C(=N\NC(=[N@H])N)C)cc3
CACTVS 3.385	CC(=N\NC(N)=N)/c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-])=O)c2)cc1
OpenEye OEToolkits 1.9.2	[H]/N=C(\N)/N/N=C(\C)/c1ccc(cc1)NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O-]

Name:

N-[4-[(E)-N-carbamimidamido-C-methyl-carbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide

ZINC:

ZINC000095920524

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).