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BioLiP

PDB CCD ID: 84F
Number of entries in BioLiP: 4
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H]1[C@@H](N(C1=O)c2cc(c(c(c2)OC)OC)OC)c3ccc(c(c3)O)OC
CACTVS 3.385COc1ccc(cc1O)[CH]2[CH](C)C(=O)N2c3cc(OC)c(OC)c(OC)c3
CACTVS 3.385COc1ccc(cc1O)[C@H]2[C@H](C)C(=O)N2c3cc(OC)c(OC)c(OC)c3
OpenEye OEToolkits 2.0.6CC1C(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, Peter L 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).

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