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BioLiP

PDB CCD ID: 2KV
Number of entries in BioLiP: 2
Chemical formula: C18 H25 Cl N2 O
InChI: InChI=1S/C18H25ClN2O/c19-15-5-3-4-14(12-15)18(13-20)9-7-16(8-10-18)21-11-2-1-6-17(21)22/h3-5,12,16H,1-2,6-11,13,20H2/t16-,18-
InChIKey: HPAJLBAQCKXNNT-SAABIXHNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[C]1(CC[CH](CC1)N2CCCCC2=O)c3cccc(Cl)c3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C2(CCC(CC2)N3CCCCC3=O)CN
ACDLabs 12.01Clc1cccc(c1)C3(CCC(N2C(=O)CCCC2)CC3)CN
CACTVS 3.385NC[C@@]1(CC[C@@H](CC1)N2CCCCC2=O)c3cccc(Cl)c3
Name:1-[cis-4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]piperidin-2-one
ChEMBL: CHEMBL3112966
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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