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BioLiP

PDB CCD ID: JK5
Number of entries in BioLiP: 2
Chemical formula: C21 H26 Cl F3 N4 O
InChI: InChI=1S/C21H26ClF3N4O/c1-13-4-18(29-20(26)5-13)6-14-10-28-11-19(14)30-3-2-27-12-21(24,25)15-7-16(22)9-17(23)8-15/h4-5,7-9,14,19,27-28H,2-3,6,10-12H2,1H3,(H2,26,29)/t14-,19+/m1/s1
InChIKey: WCMZHGFWPJYQKM-KUHUBIRLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1cc(cc(Cl)c1)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3cc(cc(c3)Cl)F)(F)F
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3cc(F)cc(Cl)c3)c1
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3cc(F)cc(Cl)c3)c1
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cc(cc(c3)Cl)F)(F)F
Name:6-{[(3R,4R)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBL: CHEMBL1824858
ZINC: ZINC000072180949
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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