BioLiP

PDB

BioLiP

PDB CCD ID:

WVZ

Number of entries in BioLiP:

Chemical formula:

C15 H13 N O

InChI:

InChI=1S/C15H13NO/c17-14-10-12-8-4-5-9-13(12)15(16-14)11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)/t15-/m0/s1

InChIKey:

IAOCKKZVKNCZPK-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1Cc2ccccc2[CH](N1)c3ccccc3
CACTVS 3.385	O=C1Cc2ccccc2[C@@H](N1)c3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2c3ccccc3CC(=O)N2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@H]2c3ccccc3CC(=O)N2

Name:

(1~{S})-1-phenyl-2,4-dihydro-1~{H}-isoquinolin-3-one

ZINC:

ZINC000000227130

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).