BioLiP

PDB

BioLiP

PDB CCD ID:

HZW

Number of entries in BioLiP:

Chemical formula:

C18 H16 Cl F N2 O3

InChI:

InChI=1S/C18H16ClFN2O3/c19-13-8-12(9-14(20)10-13)11-21-16(23)18(25)6-7-22(17(18)24)15-4-2-1-3-5-15/h1-5,8-10,25H,6-7,11H2,(H,21,23)/t18-/m0/s1

InChIKey:

GYXUHDDOWYYRFT-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C]1(CCN(C1=O)c2ccccc2)C(=O)NCc3cc(F)cc(Cl)c3
OpenEye OEToolkits 2.0.6	c1ccc(cc1)N2CCC(C2=O)(C(=O)NCc3cc(cc(c3)Cl)F)O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)N2CC[C@@](C2=O)(C(=O)NCc3cc(cc(c3)Cl)F)O
CACTVS 3.385	O[C@@]1(CCN(C1=O)c2ccccc2)C(=O)NCc3cc(F)cc(Cl)c3

Name:

(3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-phenyl-pyrrolidine-3-carboxamide

ChEMBL:

CHEMBL4552396

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).