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BioLiP

PDB CCD ID: R23
Number of entries in BioLiP: 3
Chemical formula: C26 H33 Cl N2 O2
InChI: InChI=1S/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/t22-,24-
InChIKey: AMKFOVYTEUFMCU-HCGLCNNCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C1CCC(CC1)c2ccc(cc2)CN3CCCCC3)C(=O)Oc4ccc(cc4)Cl
ACDLabs 10.04Clc4ccc(OC(=O)N(C)C3CCC(c1ccc(cc1)CN2CCCCC2)CC3)cc4
CACTVS 3.341CN([CH]1CC[CH](CC1)c2ccc(CN3CCCCC3)cc2)C(=O)Oc4ccc(Cl)cc4
CACTVS 3.341CN([C@H]1CC[C@@H](CC1)c2ccc(CN3CCCCC3)cc2)C(=O)Oc4ccc(Cl)cc4
Name:METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-PHENYL)-CYCLOHEXYL]-CARBAMINIC ACID-(4-CHLOROPHENYL)-ESTER
ChEMBL: CHEMBL66412
DrugBank: DB03748
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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