BioLiP

PDB

BioLiP

PDB CCD ID:

B25

Number of entries in BioLiP:

Chemical formula:

C9 H8 N4 O2

InChI:

InChI=1S/C9H8N4O2/c10-9(11)8-4-5-3-6(13(14)15)1-2-7(5)12-8/h1-4,12H,(H3,10,11)

InChIKey:

ZFLOQYGDSBVASK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	[H]/N=C(/c1cc2cc(ccc2[nH]1)[N+](=O)[O-])\N
ACDLabs 12.01	[O-][N+](=O)c1cc2c(cc1)nc(c2)C(=[N@H])N
OpenEye OEToolkits 1.7.0	c1cc2c(cc1[N+](=O)[O-])cc([nH]2)C(=N)N
CACTVS 3.370	NC(=N)c1[nH]c2ccc(cc2c1)[N+]([O-])=O

Name:

5-nitro-1H-indole-2-carboximidamide;
5-nitro-1H-indole-2-amidine

ZINC:

ZINC000066167001

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).