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BioLiP

PDB CCD ID: 6DG
Number of entries in BioLiP: 2
Chemical formula: C19 H19 F2 N5 O
InChI: InChI=1S/C19H19F2N5O/c20-11-2-3-15(21)13(6-11)18-16(22)7-12(10-27-18)25-8-14-17(9-25)24-26-5-1-4-23-19(14)26/h1-6,12,16,18H,7-10,22H2/t12-,16+,18-/m1/s1
InChIKey: CEOQJSZJQDMDFU-PZPSRYQVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cnc2c3c(nn2c1)CN(C3)[C@@H]4C[C@@H]([C@H](OC4)c5cc(ccc5F)F)N
ACDLabs 12.01c1c(F)c(cc(c1)F)C2OCC(CC2N)N3Cc5c(C3)c4n(cccn4)n5
CACTVS 3.385N[C@H]1C[C@H](CO[C@@H]1c2cc(F)ccc2F)N3Cc4nn5cccnc5c4C3
OpenEye OEToolkits 2.0.4c1cnc2c3c(nn2c1)CN(C3)C4CC(C(OC4)c5cc(ccc5F)F)N
CACTVS 3.385N[CH]1C[CH](CO[CH]1c2cc(F)ccc2F)N3Cc4nn5cccnc5c4C3
Name:(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-3-amine
ChEMBL: CHEMBL3806216
ZINC: ZINC000146679122
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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