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BioLiP

PDB CCD ID: R4V
Number of entries in BioLiP: 1
Chemical formula: C18 H20 F3 N7 O
InChI: InChI=1S/C18H20F3N7O/c1-9-12-7-28(8-17(9,12)26-15(29)11-3-18(11,20)21)14-13(19)5-22-16(25-14)24-10-4-23-27(2)6-10/h4-6,9,11-12H,3,7-8H2,1-2H3,(H,26,29)(H,22,24,25)/t9-,11+,12+,17+/m1/s1
InChIKey: VFTQZQGHFFDMQS-RSNHQYPWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C2C1(CN(C2)c3c(cnc(n3)Nc4cnn(c4)C)F)NC(=O)C5CC5(F)F
ACDLabs 12.01n1c(ncc(c1N3CC2C(C2C)(C3)NC(C4C(F)(C4)F)=O)F)Nc5cn(nc5)C
OpenEye OEToolkits 2.0.7C[C@@H]1[C@H]2[C@@]1(CN(C2)c3c(cnc(n3)Nc4cnn(c4)C)F)NC(=O)[C@@H]5CC5(F)F
CACTVS 3.385C[C@@H]1[C@@H]2CN(C[C@]12NC(=O)[C@@H]3CC3(F)F)c4nc(Nc5cnn(C)c5)ncc4F
CACTVS 3.385C[CH]1[CH]2CN(C[C]12NC(=O)[CH]3CC3(F)F)c4nc(Nc5cnn(C)c5)ncc4F
Name:(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
ChEMBL: CHEMBL4635625
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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