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BioLiP Library

PDB CCD ID: A1AON
Number of entries in BioLiP: 1
Chemical formula: C19 H21 Cl2 F3 N4 O2
InChI: InChI=1S/C19H21Cl2F3N4O2/c20-15-2-1-14(9-16(15)21)30-11-13(29)10-28-7-4-12(5-8-28)26-18-25-6-3-17(27-18)19(22,23)24/h1-3,6,9,12-13,29H,4-5,7-8,10-11H2,(H,25,26,27)/t13-/m0/s1
InChIKey: DEXPLCIUOWIUDC-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH](COc1ccc(Cl)c(Cl)c1)CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F
ACDLabs 12.01OC(CN1CCC(CC1)Nc1nc(ccn1)C(F)(F)F)COc1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1OC[C@H](CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F)O)Cl)Cl
CACTVS 3.385O[C@H](COc1ccc(Cl)c(Cl)c1)CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c(cc1OCC(CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F)O)Cl)Cl
Name:(2S)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol
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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