BioLiP

PDB

BioLiP

PDB CCD ID:

U14

Number of entries in BioLiP:

Chemical formula:

C10 H8 N6 O2

InChI:

InChI=1S/C10H8N6O2/c11-8-7(9(12)16-15-8)14-13-6-3-1-2-5(4-6)10(17)18/h1-4,11H,12H2,(H,17,18)/b11-8-,14-13+

InChIKey:

PIUSHRUXZPMNPD-KBABRGLLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]N=C1C(=C(N=N1)N)N=Nc2cccc(c2)C(=O)O
OpenEye OEToolkits 1.5.0	[H]/N=C\1/C(=C(N=N1)N)/N=N/c2cccc(c2)C(=O)O
ACDLabs 10.04	O=C(O)c2cc(/N=N/C=1C(=[N@H])N=NC=1N)ccc2
CACTVS 3.341	NC1=C(N=Nc2cccc(c2)C(O)=O)C(=N)N=N1

Name:

3-(5-AMINO-3-IMINO-3H-PYRAZOL-4-YLAZO)-BENZOIC ACID

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).