BioLiP

PDB

BioLiP

PDB CCD ID:

H56

Number of entries in BioLiP:

Chemical formula:

C24 H21 F2 N O3

InChI:

InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1

InChIKey:

OLNTVTPDXPETLC-XPWALMASSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH](CC[CH]1[CH](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@@H]2[C@H](C(=O)N2c3ccc(cc3)F)CC[C@@H](c4ccc(cc4)F)O)O
CACTVS 3.385	O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2C(C(=O)N2c3ccc(cc3)F)CCC(c4ccc(cc4)F)O)O

Name:

(3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one

ChEMBL:

CHEMBL1138

DrugBank:

DB00973

ZINC:

ZINC000003810860

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).