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BioLiP

PDB CCD ID: 1MY
Number of entries in BioLiP: 3
Chemical formula: C22 H23 Cl2 N O5
InChI: InChI=1S/C22H23Cl2NO5/c1-2-17(12-26)25-20(13-6-8-15(23)9-7-13)21(14-4-3-5-16(24)10-14)30-18(22(25)29)11-19(27)28/h3-10,17-18,20-21,26H,2,11-12H2,1H3,(H,27,28)/t17-,18-,20+,21-/m0/s1
InChIKey: GOJFTLJDUNFYCJ-MMKMLUHNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC[C@@H](CO)N1[C@@H]([C@@H](O[C@@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6CCC(CO)N1C(C(OC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
CACTVS 3.370CC[CH](CO)N1[CH]([CH](O[CH](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6CC[C@@H](CO)N1[C@@H]([C@@H](O[C@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
ACDLabs 12.01Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(CC)CO)CC(=O)O
Name:{(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid
ChEMBL: CHEMBL2347393
ZINC: ZINC000095605306
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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