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BioLiP Library

PDB CCD ID: 8BX
Number of entries in BioLiP: 2
Chemical formula: C21 H27 Cl F2 N4 O
InChI: InChI=1S/C21H27ClF2N4O/c1-14-8-16(28-20(25)9-14)10-15-11-27-12-19(15)29-7-6-26-13-21(23,24)17-4-2-3-5-18(17)22/h2-5,8-9,15,19,26-27H,6-7,10-13H2,1H3,(H2,25,28)/t15-,19+/m1/s1
InChIKey: JVSYUOBMDVYGPZ-BEFAXECRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3ccccc3Cl)(F)F
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccccc3Cl)c1
ACDLabs 12.01Clc1ccccc1C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3ccccc3Cl)(F)F
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3ccccc3Cl)c1
Name:6-{[(3R,4R)-4-(2-{[2-(2-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBL: CHEMBL1824856
ZINC: ZINC000072181062
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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