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BioLiP

PDB CCD ID: ND9
Number of entries in BioLiP: 1
Chemical formula: C21 H30 Cl N3 O3
InChI: InChI=1S/C21H30ClN3O3/c22-14-19(26)24-15-16-8-12-25(13-9-16)20(27)21(10-6-17(23)7-11-21)28-18-4-2-1-3-5-18/h1-5,16-17H,6-15,23H2,(H,24,26)/t17-,21-
InChIKey: KYZPVSMGBRSVOQ-CYWCHRQTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H]1CC[C@](CC1)(Oc2ccccc2)C(=O)N3CC[C@H](CC3)CNC(=O)CCl
CACTVS 3.385N[CH]1CC[C](CC1)(Oc2ccccc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl
OpenEye OEToolkits 2.0.7c1ccc(cc1)OC2(CCC(CC2)N)C(=O)N3CCC(CC3)CNC(=O)CCl
Name:N-[[1-(4-azanyl-1-phenoxy-cyclohexyl)carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
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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