BioLiP

PDB

BioLiP

PDB CCD ID:

7FV

Number of entries in BioLiP:

Chemical formula:

C27 H24 N2 O3

InChI:

InChI=1S/C27H24N2O3/c1-16-13-18-5-3-4-6-23(18)28-26(16)20-9-12-24-19(14-20)8-7-17(2)29(24)27(32)22-11-10-21(30)15-25(22)31/h3-6,9-15,17,30-31H,7-8H2,1-2H3/t17-/m0/s1

InChIKey:

ZPNZQVNPYMEKML-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc2ccccc2nc1c3ccc4c(c3)CCC(N4C(=O)c5ccc(cc5O)O)C
OpenEye OEToolkits 2.0.6	Cc1cc2ccccc2nc1c3ccc4c(c3)CC[C@@H](N4C(=O)c5ccc(cc5O)O)C
CACTVS 3.385	C[CH]1CCc2cc(ccc2N1C(=O)c3ccc(O)cc3O)c4nc5ccccc5cc4C
CACTVS 3.385	C[C@H]1CCc2cc(ccc2N1C(=O)c3ccc(O)cc3O)c4nc5ccccc5cc4C

Name:

[2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone

ChEMBL:

CHEMBL3716663

ZINC:

ZINC000584905478

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).