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BioLiP

PDB CCD ID: ZR1
Number of entries in BioLiP: 2
Chemical formula: C22 H23 F3 N4 O3
InChI: InChI=1S/C22H23F3N4O3/c1-10-11-3-5-29(22(11)28-9-27-10)15-7-17(20(31)19(15)30)32-16-6-13(21(24)25)18(23)12-2-4-26-8-14(12)16/h3,5-6,9,15,17,19-21,26,30-31H,2,4,7-8H2,1H3/t15-,17+,19+,20-/m1/s1
InChIKey: HBGHQRGHFNTSDP-DJABAAGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2ccn(c2ncn1)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)Oc4cc(c(c5c4CNCC5)F)C(F)F
ACDLabs 12.01FC(F)c1cc(OC2CC(C(O)C2O)n2ccc3c(C)ncnc32)c2CNCCc2c1F
CACTVS 3.385Cc1ncnc2n(ccc12)[C@@H]3C[C@H](Oc4cc(C(F)F)c(F)c5CCNCc45)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7Cc1c2ccn(c2ncn1)C3CC(C(C3O)O)Oc4cc(c(c5c4CNCC5)F)C(F)F
CACTVS 3.385Cc1ncnc2n(ccc12)[CH]3C[CH](Oc4cc(C(F)F)c(F)c5CCNCc45)[CH](O)[CH]3O
Name:(1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
ChEMBL: CHEMBL4563402
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).
  • 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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