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BioLiP

PDB CCD ID: R4Y
Number of entries in BioLiP: 1
Chemical formula: C19 H21 F N8 O2
InChI: InChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12-,14+,19-/m1/s1
InChIKey: OCNRQCROIYCWQL-NTHKCUKCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCO)Nc2ncc(c(n2)N3CC4CC4(C3)NC(=O)C5CC5C#N)F
CACTVS 3.385OCCn1cc(Nc2ncc(F)c(n2)N3C[CH]4C[C]4(C3)NC(=O)[CH]5C[CH]5C#N)cn1
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCO)Nc2ncc(c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)F
ACDLabs 12.01N(c1cnn(CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C#N)C5)=O
CACTVS 3.385OCCn1cc(Nc2ncc(F)c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)cn1
Name:(1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
ChEMBL: CHEMBL4638906
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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