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BioLiP

PDB CCD ID: Y2F
Number of entries in BioLiP: 2
Chemical formula: C22 H31 F N4 O
InChI: InChI=1S/C22H31FN4O/c1-15-8-20(27-22(24)9-15)12-18-13-25-14-21(18)28-7-6-26-16(2)10-17-4-3-5-19(23)11-17/h3-5,8-9,11,16,18,21,25-26H,6-7,10,12-14H2,1-2H3,(H2,24,27)/t16-,18+,21-/m0/s1
InChIKey: AUSIEXNWJKDTQY-CDXJDZJCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@@H](C)Cc3cccc(c3)F
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)CC2CNCC2OCCNC(C)Cc3cccc(c3)F
CACTVS 3.370C[CH](Cc1cccc(F)c1)NCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3
CACTVS 3.370C[C@@H](Cc1cccc(F)c1)NCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3
ACDLabs 12.01Fc1cccc(c1)CC(NCCOC2C(CNC2)Cc3nc(N)cc(c3)C)C
Name:6-{[(3R,4R)-4-(2-{[(2S)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ZINC: ZINC000095587214
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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