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BioLiP Library

PDB CCD ID: AXW
Number of entries in BioLiP: 2
Chemical formula: C20 H27 F N4 O
InChI: InChI=1S/C20H27FN4O/c1-14-8-17(25-20(22)9-14)10-16-12-24-13-19(16)26-7-6-23-11-15-4-2-3-5-18(15)21/h2-5,8-9,16,19,23-24H,6-7,10-13H2,1H3,(H2,22,25)/t16-,19+/m0/s1
InChIKey: PMZVISPCVPVOFN-QFBILLFUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccccc1CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCc3ccccc3F)c1
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3ccccc3F
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3ccccc3F
CACTVS 3.370Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc3ccccc3F)c1
Name:6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBL: CHEMBL1956738
ZINC: ZINC000073311288
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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