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BioLiP

PDB CCD ID: WFV
Number of entries in BioLiP: 1
Chemical formula: C24 H23 F3 N6 O2
InChI: InChI=1S/C24H23F3N6O2/c25-14-4-10(5-17-12(14)6-15(26)21(28)32-17)3-11-1-2-24(35)13(11)7-18(20(24)34)33-8-16(27)19-22(29)30-9-31-23(19)33/h4-6,8-9,11,13,18,20,34-35H,1-3,7H2,(H2,28,32)(H2,29,30,31)/t11-,13+,18+,20-,24+/m0/s1
InChIKey: WPRNOFYKKDCQPH-KFDHBNDTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc2cc(C[C@@H]3CC[C@]4(O)[C@@H](O)[C@@H](C[C@H]34)n5cc(F)c6c(N)ncnc56)cc(F)c2cc1F
OpenEye OEToolkits 2.0.7c1c(cc(c2c1nc(c(c2)F)N)F)CC3CCC4(C3CC(C4O)n5cc(c6c5ncnc6N)F)O
CACTVS 3.385Nc1nc2cc(C[CH]3CC[C]4(O)[CH](O)[CH](C[CH]34)n5cc(F)c6c(N)ncnc56)cc(F)c2cc1F
ACDLabs 12.01n1cnc2c(c1N)c(cn2C3CC4C(CCC4(C3O)O)Cc5cc6c(c(c5)F)cc(c(n6)N)F)F
OpenEye OEToolkits 2.0.7c1c(cc(c2c1nc(c(c2)F)N)F)C[C@@H]3CC[C@]4([C@@H]3C[C@H]([C@@H]4O)n5cc(c6c5ncnc6N)F)O
Name:(1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol
ChEMBL: CHEMBL4861625
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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