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BioLiP

PDB CCD ID: P21
Number of entries in BioLiP: 1
Chemical formula: C24 H31 Cl N2 O2
InChI: InChI=1S/C24H31ClN2O2/c1-29-18-6-16-27(24(28)21-10-12-22(25)13-11-21)23-9-5-15-26(19-23)17-14-20-7-3-2-4-8-20/h2-4,7-8,10-13,23H,5-6,9,14-19H2,1H3/t23-/m0/s1
InChIKey: OOUGHDJEJNMXSV-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COCCCN([C@H]1CCCN(CCc2ccccc2)C1)C(=O)c3ccc(Cl)cc3
ACDLabs 10.04Clc1ccc(cc1)C(=O)N(C3CCCN(CCc2ccccc2)C3)CCCOC
OpenEye OEToolkits 1.5.0COCCCN(C1CCCN(C1)CCc2ccccc2)C(=O)c3ccc(cc3)Cl
OpenEye OEToolkits 1.5.0COCCCN([C@H]1CCC[N@](C1)CCc2ccccc2)C(=O)c3ccc(cc3)Cl
CACTVS 3.341COCCCN([CH]1CCCN(CCc2ccccc2)C1)C(=O)c3ccc(Cl)cc3
Name:4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide
DrugBank: DB08344
ZINC: ZINC000016052597
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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