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BioLiP

PDB CCD ID: 0WG
Number of entries in BioLiP: 4
Chemical formula: C16 H16 Br N5 O2
InChI: InChI=1S/C16H16BrN5O2/c1-21-14-12(15(23)22(2)16(21)24)11(9(7-18)13(19)20-14)8-5-3-4-6-10(8)17/h3-6H,7,18H2,1-2H3,(H2,19,20)
InChIKey: JGBNONXELAWFNR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1ccccc1c3c(c(nc2c3C(=O)N(C(=O)N2C)C)N)CN
OpenEye OEToolkits 1.7.6CN1c2c(c(c(c(n2)N)CN)c3ccccc3Br)C(=O)N(C1=O)C
CACTVS 3.370CN1C(=O)N(C)c2nc(N)c(CN)c(c3ccccc3Br)c2C1=O
Name:7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
ChEMBL: CHEMBL2159182
ZINC: ZINC000035967791
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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