BioLiP

PDB

BioLiP

PDB CCD ID:

X2M

Number of entries in BioLiP:

Chemical formula:

C15 H14 N2 O

InChI:

InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-

InChIKey:

WUWDLXZGHZSWQZ-WQLSENKSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	Cc1cc([nH]c1C=C2c3ccccc3NC2=O)C
OpenEye OEToolkits 1.6.1	Cc1cc([nH]c1\C=C/2\c3ccccc3NC2=O)C
CACTVS 3.352	Cc1[nH]c(\C=C2/C(=O)Nc3ccccc23)c(C)c1
CACTVS 3.352	Cc1[nH]c(C=C2C(=O)Nc3ccccc23)c(C)c1
ACDLabs 10.04	O=C2C(\c1ccccc1N2)=C/c3c(cc(n3)C)C

Name:

(3Z)-3-[(3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE

ChEMBL:

CHEMBL276711

DrugBank:

DB06436

ZINC:

ZINC000012410091

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).