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BioLiP

PDB CCD ID: 2C4
Number of entries in BioLiP: 4
Chemical formula: C17 H13 Cl N4 O5
InChI: InChI=1S/C17H13ClN4O5/c1-26-16(25)8-3-4-11(18)12(6-8)20-14(23)10-5-9-7-19-17(27-2)22-13(9)21-15(10)24/h3-7H,1-2H3,(H,20,23)(H,19,21,22,24)
InChIKey: SIVLENRHVVVPKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1ccc(Cl)c(NC(=O)C2=Cc3cnc(OC)nc3NC2=O)c1
ACDLabs 12.01O=C(OC)c1cc(c(Cl)cc1)NC(=O)C3=Cc2c(nc(nc2)OC)NC3=O
OpenEye OEToolkits 1.7.6COc1ncc2c(n1)NC(=O)C(=C2)C(=O)Nc3cc(ccc3Cl)C(=O)OC
Name:methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate
ChEMBL: CHEMBL3094442
ZINC: ZINC000095921342
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)(download the PDF file).
  • 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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