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BioLiP

PDB CCD ID: C3I
Number of entries in BioLiP: 1
Chemical formula: C22 H26 N2 O3
InChI: InChI=1S/C22H26N2O3/c1-24(16-20(25)23-18-10-12-19(27-2)13-11-18)21(26)22(14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13H,6-7,14-16H2,1-2H3,(H,23,25)
InChIKey: DKCHMKRLQSFONS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(NC(=O)CN(C)C(=O)C2(CCCC2)c3ccccc3)cc1
ACDLabs 12.01O=C(N(C)CC(=O)Nc1ccc(OC)cc1)C1(CCCC1)c1ccccc1
OpenEye OEToolkits 2.0.7CN(CC(=O)Nc1ccc(cc1)OC)C(=O)C2(CCCC2)c3ccccc3
Name:N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylcyclopentane-1-carboxamide
ChEMBL: CHEMBL1700017
ZINC: ZINC000006875418
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)(download the PDF file).
  • 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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