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BioLiP

PDB CCD ID: 12Y
Number of entries in BioLiP: 0
Chemical formula: C22 H24 N4 O5 S
InChI: InChI=1S/C22H24N4O5S/c1-11(2)20(27)26-22-25-18(10-32-22)16-8-19(31-13-7-17(21(28)29)23-9-13)14-5-4-12(30-3)6-15(14)24-16/h4-6,8,10-11,13,17,23H,7,9H2,1-3H3,(H,28,29)(H,25,26,27)/t13-,17+/m1/s1
InChIKey: IKWNXRAYNMPEFW-DYVFJYSZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc2c(O[CH]3CN[CH](C3)C(O)=O)cc(nc2c1)c4csc(NC(=O)C(C)C)n4
OpenEye OEToolkits 1.7.6CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(cc3n2)OC)O[C@@H]4C[C@H](NC4)C(=O)O
CACTVS 3.370COc1ccc2c(O[C@H]3CN[C@@H](C3)C(O)=O)cc(nc2c1)c4csc(NC(=O)C(C)C)n4
OpenEye OEToolkits 1.7.6CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(cc3n2)OC)OC4CC(NC4)C(=O)O
ACDLabs 12.01O=C(Nc4nc(c2nc3c(c(OC1CC(C(=O)O)NC1)c2)ccc(OC)c3)cs4)C(C)C
Name:(4R)-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline
ZINC: ZINC000098207914
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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