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BioLiP

PDB CCD ID: 12X
Number of entries in BioLiP: 0
Chemical formula: C22 H23 Br N4 O5 S
InChI: InChI=1S/C22H23BrN4O5S/c1-10(2)20(28)27-22-26-15(9-33-22)13-7-17(32-11-6-14(21(29)30)24-8-11)12-4-5-16(31-3)18(23)19(12)25-13/h4-5,7,9-11,14,24H,6,8H2,1-3H3,(H,29,30)(H,26,27,28)/t11-,14+/m1/s1
InChIKey: QSUXZKXMOTVMGR-RISCZKNCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(c(c3n2)Br)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(nc2c1Br)c4csc(NC(=O)C(C)C)n4
OpenEye OEToolkits 1.7.6CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(c(c3n2)Br)OC)OC4CC(NC4)C(=O)O
ACDLabs 12.01O=C(Nc4nc(c2nc3c(c(OC1CC(C(=O)O)NC1)c2)ccc(OC)c3Br)cs4)C(C)C
CACTVS 3.370COc1ccc2c(O[CH]3CN[CH](C3)C(O)=O)cc(nc2c1Br)c4csc(NC(=O)C(C)C)n4
Name:(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline
ZINC: ZINC000098207913
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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