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BioLiP

PDB CCD ID: 2Q4
Number of entries in BioLiP: 1
Chemical formula: C23 H35 Cl N2 O4
InChI: InChI=1S/C23H35ClN2O4/c1-15(2)19(25-18(27)13-22(5,6)29)20(28)26-12-11-23(30,21(3,4)14-26)16-7-9-17(24)10-8-16/h7-10,15,19,29-30H,11-14H2,1-6H3,(H,25,27)/t19-,23+/m1/s1
InChIKey: PTNKPLPRPJERNR-XXBNENTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[C@@H](NC(=O)CC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
ACDLabs 12.01O=C(N2CCC(O)(c1ccc(Cl)cc1)C(C)(C2)C)C(NC(=O)CC(O)(C)C)C(C)C
OpenEye OEToolkits 1.7.6CC(C)[C@H](C(=O)N1CC[C@@](C(C1)(C)C)(c2ccc(cc2)Cl)O)NC(=O)CC(C)(C)O
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)N1CCC(C(C1)(C)C)(c2ccc(cc2)Cl)O)NC(=O)CC(C)(C)O
CACTVS 3.385CC(C)[CH](NC(=O)CC(C)(C)O)C(=O)N1CC[C](O)(c2ccc(Cl)cc2)C(C)(C)C1
Name:N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide
ChEMBL: CHEMBL2398716
ZINC: ZINC000096272183
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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