BioLiP

PDB

BioLiP

PDB CCD ID:

X2L

Number of entries in BioLiP:

Chemical formula:

C16 H14 N2 O2

InChI:

InChI=1S/C16H14N2O2/c1-20-12-5-2-10(3-6-12)8-14-13-9-11(17)4-7-15(13)18-16(14)19/h2-9H,17H2,1H3,(H,18,19)/b14-8-

InChIKey:

DYCBCUFDDRQCID-ZSOIEALJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	COc1ccc(cc1)\C=C/2\c3cc(ccc3NC2=O)N
ACDLabs 10.04	O=C2C(\c1cc(ccc1N2)N)=C/c3ccc(OC)cc3
CACTVS 3.352	COc1ccc(cc1)C=C2C(=O)Nc3ccc(N)cc23
OpenEye OEToolkits 1.6.1	COc1ccc(cc1)C=C2c3cc(ccc3NC2=O)N
CACTVS 3.352	COc1ccc(cc1)\C=C\2C(=O)Nc3ccc(N)cc\23

Name:

(3Z)-5-AMINO-3-[(4-METHOXYPHENYL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE

ChEMBL:

CHEMBL591696

ZINC:

ZINC000045338024

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).