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BioLiP

PDB CCD ID: JRI
Number of entries in BioLiP: 8
Chemical formula: C20 H22 F N5 O2
InChI: InChI=1S/C20H22FN5O2/c1-12-10-26(11-18(28-12)20(27)25-16-9-23-8-15(16)21)17-5-4-13(7-22)19-14(17)3-2-6-24-19/h2-6,12,15-16,18,23H,8-11H2,1H3,(H,25,27)/t12-,15-,16+,18-/m1/s1
InChIKey: BLEGXEJTJXNGSC-GMLZMKKNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1CN(C[C@@H](O1)C(=O)N[C@H]2CNC[C@H]2F)c3ccc(C#N)c4ncccc34
CACTVS 3.385C[CH]1CN(C[CH](O1)C(=O)N[CH]2CNC[CH]2F)c3ccc(C#N)c4ncccc34
OpenEye OEToolkits 2.0.7C[C@@H]1CN(C[C@@H](O1)C(=O)N[C@H]2CNC[C@H]2F)c3ccc(c4c3cccn4)C#N
OpenEye OEToolkits 2.0.7CC1CN(CC(O1)C(=O)NC2CNCC2F)c3ccc(c4c3cccn4)C#N
Name:(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3S,4R)-4-fluoranylpyrrolidin-3-yl]-6-methyl-morpholine-2-carboxamide
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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