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BioLiP Library

PDB CCD ID: 7JN
Number of entries in BioLiP: 1
Chemical formula: C27 H27 F N6 O5
InChI: InChI=1S/C27H27FN6O5/c1-29-24-22-25(32-11-31-24)34(12-33-22)27-20(36)9-21(39-27)17-7-15(17)10-30-26(38)18-6-14(8-19(35)23(18)37)13-2-4-16(28)5-3-13/h2-6,8,11-12,15,17,20-21,27,35-37H,7,9-10H2,1H3,(H,30,38)(H,29,31,32)/t15-,17+,20+,21-,27+/m0/s1
InChIKey: HZZZGURCIAIEDZ-YJFPSUCWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNc1c2c(ncn1)n(cn2)C3C(CC(O3)C4CC4CNC(=O)c5cc(cc(c5O)O)c6ccc(cc6)F)O
OpenEye OEToolkits 1.7.6CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H](C[C@H](O3)[C@@H]4C[C@H]4CNC(=O)c5cc(cc(c5O)O)c6ccc(cc6)F)O
CACTVS 3.385CNc1ncnc2n(cnc12)[CH]3O[CH](C[CH]3O)[CH]4C[CH]4CNC(=O)c5cc(cc(O)c5O)c6ccc(F)cc6
CACTVS 3.385CNc1ncnc2n(cnc12)[C@@H]3O[C@@H](C[C@H]3O)[C@@H]4C[C@H]4CNC(=O)c5cc(cc(O)c5O)c6ccc(F)cc6
ACDLabs 12.01n5(C1OC(CC1O)C4C(CNC(c3cc(c2ccc(F)cc2)cc(c3O)O)=O)C4)cnc6c5ncnc6NC
Name:4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide
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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