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BioLiP

PDB CCD ID: 2W5
Number of entries in BioLiP: 3
Chemical formula: C20 H23 Cl2 N3 O3
InChI: InChI=1S/C20H23Cl2N3O3/c1-27-17-10-18(28-2)25-19(24-17)13-5-3-4-6-14(13)20(26)23-11-12-7-8-15(21)16(22)9-12/h7-10,13-14H,3-6,11H2,1-2H3,(H,23,26)/t13-,14-/m1/s1
InChIKey: WLATXSVSKGEBKX-ZIAGYGMSSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1Cl)CNC(=O)C3CCCCC3c2nc(OC)cc(OC)n2
CACTVS 3.385COc1cc(OC)nc(n1)[C@@H]2CCCC[C@H]2C(=O)NCc3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 1.7.6COc1cc(nc(n1)[C@@H]2CCCC[C@H]2C(=O)NCc3ccc(c(c3)Cl)Cl)OC
OpenEye OEToolkits 1.7.6COc1cc(nc(n1)C2CCCCC2C(=O)NCc3ccc(c(c3)Cl)Cl)OC
CACTVS 3.385COc1cc(OC)nc(n1)[CH]2CCCC[CH]2C(=O)NCc3ccc(Cl)c(Cl)c3
Name:(1R,2R)-N-(3,4-dichlorobenzyl)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexanecarboxamide
ZINC: ZINC000098208333
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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