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BioLiP

PDB CCD ID: 0R3
Number of entries in BioLiP: 3
Chemical formula: C25 H29 Cl2 N O4
InChI: InChI=1S/C25H29Cl2NO4/c1-4-21(15(2)29)28-23(16-8-10-18(26)11-9-16)20(17-6-5-7-19(27)12-17)13-25(3,24(28)32)14-22(30)31/h5-12,15,20-21,23,29H,4,13-14H2,1-3H3,(H,30,31)/t15-,20+,21-,23+,25+/m0/s1
InChIKey: YUALYRLIFVPOHL-VPLUBSIMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[C@@H]([C@H](C)O)N1[C@@H]([C@H](C[C@](C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
OpenEye OEToolkits 1.7.6CCC(C(C)O)N1C(C(CC(C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
CACTVS 3.370CC[C@@H]([C@H](C)O)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
ACDLabs 12.01O=C(O)CC3(C(=O)N(C(C(O)C)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3)C
CACTVS 3.370CC[CH]([CH](C)O)N1[CH]([CH](C[C](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
Name:{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
ChEMBL: CHEMBL2059435
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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