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BioLiP

PDB CCD ID: STM
Number of entries in BioLiP: 7
Chemical formula: C25 H22 N4 O7
InChI: InChI=1S/C25H22N4O7/c1-10-15(11-6-5-7-14(34-2)21(11)30)16(26)20(29-18(10)25(33)36-4)13-9-8-12-19(28-13)23(32)17(27)24(35-3)22(12)31/h5-9,30H,26-27H2,1-4H3
InChIKey: OQVKIMFXFHBJLD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(c(c(nc1C(=O)OC)c2ccc3c(n2)C(=O)C(=C(C3=O)OC)N)N)c4cccc(c4O)OC
ACDLabs 12.01O=C(c1nc(c(c(c1C)c2cccc(OC)c2O)N)c3nc4C(=O)C(N)=C(C(c4cc3)=O)OC)OC
CACTVS 3.385COC(=O)c1nc(c(N)c(c1C)c2cccc(OC)c2O)c3ccc4C(=O)C(=C(N)C(=O)c4n3)OC
Name:methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3-methoxyphenyl)-3-methylpyridine-2-carboxylate
ZINC: ZINC000584905694
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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