BioLiP

PDB

BioLiP

PDB CCD ID:

ELV

Number of entries in BioLiP:

Chemical formula:

C23 H23 Cl F N O5

InChI:

InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1

InChIKey:

JUZYLCPPVHEVSV-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)[C@@H](CO)N1C=C(C(=O)c2c1cc(c(c2)Cc3cccc(c3F)Cl)OC)C(=O)O
OpenEye OEToolkits 1.7.0	CC(C)C(CO)N1C=C(C(=O)c2c1cc(c(c2)Cc3cccc(c3F)Cl)OC)C(=O)O
CACTVS 3.352	COc1cc2N(C=C(C(O)=O)C(=O)c2cc1Cc3cccc(Cl)c3F)[C@H](CO)C(C)C
CACTVS 3.352	COc1cc2N(C=C(C(O)=O)C(=O)c2cc1Cc3cccc(Cl)c3F)[CH](CO)C(C)C

Name:

6-(3-chloro-2-fluorobenzyl)-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;
Elvitegravir;
GS9137;
JTK 303

ChEMBL:

CHEMBL204656

DrugBank:

DB09101

ZINC:

ZINC000013682481

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).