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BioLiP

PDB CCD ID: A1IEZ
Number of entries in BioLiP: 2
Chemical formula: C22 H22 Cl F N4 O3
InChI: InChI=1S/C22H22ClFN4O3/c1-30-9-7-12-10-26-22(29)17-18(12)28-19(13-6-8-25-11-15(13)24)20(17)27-16-5-3-4-14(23)21(16)31-2/h3-6,8,11-12,27-28H,7,9-10H2,1-2H3,(H,26,29)/t12-/m0/s1
InChIKey: NWFNHJAIYLFGHU-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCC[C@H]1CNC(=O)c2c1[nH]c(c2Nc3cccc(Cl)c3OC)c4ccncc4F
CACTVS 3.385COCC[CH]1CNC(=O)c2c1[nH]c(c2Nc3cccc(Cl)c3OC)c4ccncc4F
OpenEye OEToolkits 2.0.7COCCC1CNC(=O)c2c1[nH]c(c2Nc3cccc(c3OC)Cl)c4ccncc4F
OpenEye OEToolkits 2.0.7COCC[C@H]1CNC(=O)c2c1[nH]c(c2Nc3cccc(c3OC)Cl)c4ccncc4F
Name:(7~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-(3-fluoranylpyridin-4-yl)-7-(2-methoxyethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
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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