BioLiP

PDB

BioLiP

PDB CCD ID:

EVO

Number of entries in BioLiP:

Chemical formula:

C14 H10 N2 O

InChI:

InChI=1S/C14H10N2O/c17-14-12(8-10-4-3-7-15-9-10)11-5-1-2-6-13(11)16-14/h1-9H,(H,16,17)/b12-8+

InChIKey:

ALVGMCFQOGIUFY-XYOKQWHBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)C(=Cc3cccnc3)C(=O)N2
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)/C(=C\c3cccnc3)/C(=O)N2
CACTVS 3.385	O=C1Nc2ccccc2C1=Cc3cccnc3
ACDLabs 12.01	O=C2C(c1c(cccc1)N2)=[C@H]c3cnccc3
CACTVS 3.385	O=C/1Nc2ccccc2C/1=C/c3cccnc3

Name:

(3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one

ChEMBL:

CHEMBL3760057

ZINC:

ZINC000004824092

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).