BioLiP

PDB

BioLiP

PDB CCD ID:

84F

Number of entries in BioLiP:

Chemical formula:

C20 H23 N O6

InChI:

InChI=1S/C20H23NO6/c1-11-18(12-6-7-15(24-2)14(22)8-12)21(20(11)23)13-9-16(25-3)19(27-5)17(10-13)26-4/h6-11,18,22H,1-5H3/t11-,18+/m0/s1

InChIKey:

KLFAJLHIJQPMNJ-BBATYDOGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@H]1[C@@H](N(C1=O)c2cc(c(c(c2)OC)OC)OC)c3ccc(c(c3)O)OC
CACTVS 3.385	COc1ccc(cc1O)[CH]2[CH](C)C(=O)N2c3cc(OC)c(OC)c(OC)c3
CACTVS 3.385	COc1ccc(cc1O)[C@H]2[C@H](C)C(=O)N2c3cc(OC)c(OC)c(OC)c3
OpenEye OEToolkits 2.0.6	CC1C(N(C1=O)c2cc(c(c(c2)OC)OC)OC)c3ccc(c(c3)O)OC

Name:

(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

ChEMBL:

CHEMBL4285846

ZINC:

ZINC000066251500

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).