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BioLiP

PDB CCD ID: KSI
Number of entries in BioLiP: 1
Chemical formula: C17 H25 Cl N2 O
InChI: InChI=1S/C17H25ClN2O/c1-13(2)9-17-12-19(14(3)21)7-8-20(17)11-15-5-4-6-16(18)10-15/h4-6,10,13,17H,7-9,11-12H2,1-3H3/t17-/m0/s1
InChIKey: NQWZHKWPOKKPNU-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@H]1CN(CCN1Cc2cccc(c2)Cl)C(=O)C
CACTVS 3.385CC(C)C[CH]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O
CACTVS 3.385CC(C)C[C@H]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O
OpenEye OEToolkits 2.0.7CC(C)CC1CN(CCN1Cc2cccc(c2)Cl)C(=O)C
ACDLabs 12.01CC(C)CC1CN(CCN1Cc1cc(Cl)ccc1)C(C)=O
Name:1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one
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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