BioLiP

PDB

BioLiP

PDB CCD ID:

4ZF

Number of entries in BioLiP:

Chemical formula:

C12 H9 N3 O2

InChI:

InChI=1S/C12H9N3O2/c16-12(17)11-5-10(14-15-11)8-6-13-9-4-2-1-3-7(8)9/h1-6,14-15H,(H,16,17)/b10-8-

InChIKey:

NYULOUAUQQHVOB-NTMALXAHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C=2\C(c1c(cccc1)N=2)=C3/C=C(C(=O)O)NN3
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)/C(=C\3/C=C(NN3)C(=O)O)/C=N2
CACTVS 3.385	OC(=O)C1=CC(NN1)=C2C=Nc3ccccc23
CACTVS 3.385	OC(=O)C1=C\C(NN1)=C2/C=Nc3ccccc23
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)C(=C3C=C(NN3)C(=O)O)C=N2

Name:

(5E)-5-(3H-indol-3-ylidene)-2,5-dihydro-1H-pyrazole-3-carboxylic acid

ZINC:

ZINC000136384163

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).