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BioLiP

PDB CCD ID: 38Q
Number of entries in BioLiP: 8
Chemical formula: C23 H19 N5 O5
InChI: InChI=1S/C23H19N5O5/c1-32-21-16(10-26-23(28-21)33-2)12-6-7-15-18(9-12)25-11-17(20(24)29)19(15)27-14-5-3-4-13(8-14)22(30)31/h3-11H,1-2H3,(H2,24,29)(H,25,27)(H,30,31)
InChIKey: HTIWSTZLJVBFSO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1c(cnc(n1)OC)c2ccc3c(c2)ncc(c3Nc4cccc(c4)C(=O)O)C(=O)N
CACTVS 3.385COc1ncc(c(OC)n1)c2ccc3c(Nc4cccc(c4)C(O)=O)c(cnc3c2)C(N)=O
ACDLabs 12.01O=C(O)c1cc(ccc1)Nc4c(C(=O)N)cnc3cc(c2cnc(OC)nc2OC)ccc34
Name:3-{[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino}benzoic acid
ZINC: ZINC000072319546
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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