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BioLiP

PDB CCD ID: KXS
Number of entries in BioLiP: 4
Chemical formula: C18 H27 N O2
InChI: InChI=1S/C18H27NO2/c1-12(2)16-10-5-13(3)11-17(16)18(20)19-14-6-8-15(21-4)9-7-14/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,19,20)/t13-,16+,17-/m1/s1
InChIKey: HNSGVPAAXJJOPQ-XOKHGSTOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(NC(=O)[CH]2C[CH](C)CC[CH]2C(C)C)cc1
ACDLabs 12.01c1c(ccc(c1)OC)NC(C2C(CCC(C)C2)C(C)C)=O
CACTVS 3.385COc1ccc(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
OpenEye OEToolkits 2.0.7C[C@@H]1CC[C@H]([C@@H](C1)C(=O)Nc2ccc(cc2)OC)C(C)C
OpenEye OEToolkits 2.0.7CC1CCC(C(C1)C(=O)Nc2ccc(cc2)OC)C(C)C
Name:(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide
ChEMBL: CHEMBL2441929
ZINC: ZINC000034499085
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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