BioLiP

PDB

BioLiP

PDB CCD ID:

92C

Number of entries in BioLiP:

Chemical formula:

C13 H10 Cl N3 O

InChI:

InChI=1S/C13H10ClN3O/c1-17-7-8(6-15-17)4-11-10-5-9(14)2-3-12(10)16-13(11)18/h2-7H,1H3,(H,16,18)/b11-4-

InChIKey:

XTIZRVLWRIWWNV-WCIBSUBMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(cn1)C=C2C(=O)Nc3ccc(Cl)cc23
CACTVS 3.385	Cn1cc(cn1)/C=C/2C(=O)Nc3ccc(Cl)cc/23
OpenEye OEToolkits 2.0.6	Cn1cc(cn1)/C=C\2/c3cc(ccc3NC2=O)Cl
ACDLabs 12.01	c32\C(=C\c1cnn(C)c1)C(Nc2ccc(c3)Cl)=O
OpenEye OEToolkits 2.0.6	Cn1cc(cn1)C=C2c3cc(ccc3NC2=O)Cl

Name:

(3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one

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).