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BioLiP

PDB CCD ID: 0Y7
Number of entries in BioLiP: 8
Chemical formula: C23 H25 Cl2 N O4
InChI: InChI=1S/C23H25Cl2NO4/c1-2-19(13-27)26-22(14-6-8-17(24)9-7-14)20(15-4-3-5-18(25)10-15)11-16(23(26)30)12-21(28)29/h3-10,16,19-20,22,27H,2,11-13H2,1H3,(H,28,29)/t16-,19+,20-,22-/m1/s1
InChIKey: MUYVUHCWOCMQPD-CJXUKZFBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC[C@@H](CO)N1[C@@H]([C@H](C[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6CCC(CO)N1C(C(CC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
CACTVS 3.370CC[CH](CO)N1[CH]([CH](C[CH](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
ACDLabs 12.01O=C(O)CC3C(=O)N(C(CO)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3
OpenEye OEToolkits 1.7.6CC[C@@H](CO)N1[C@@H]([C@H](C[C@@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
Name:{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid
ZINC: ZINC000095921020
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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