BioLiP

PDB

BioLiP

PDB CCD ID:

53X

Number of entries in BioLiP:

Chemical formula:

C15 H15 N3 O2

InChI:

InChI=1S/C15H15N3O2/c1-3-18-9-11(10-6-4-5-7-13(10)18)12-8-14(15(19)20)17(2)16-12/h4-9H,3H2,1-2H3,(H,19,20)

InChIKey:

WCVZTBNDQWTCGE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1cc(nn1C)c3c2ccccc2n(c3)CC
OpenEye OEToolkits 1.9.2	CCn1cc(c2c1cccc2)c3cc(n(n3)C)C(=O)O
CACTVS 3.385	CCn1cc(c2cc(n(C)n2)C(O)=O)c3ccccc13

Name:

3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid

ChEMBL:

CHEMBL4203483

ZINC:

ZINC000584905169

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).