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BioLiP

PDB CCD ID: CO4
Number of entries in BioLiP: 2
Chemical formula: C19 H24 N6 O3
InChI: InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
InChIKey: PEGMMEYCSOZKIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04n1cc(c(c2c1nc(nc2N)N)C)CN(c3cc(OC)c(OC)c(OC)c3)C
CACTVS 3.341COc1cc(cc(OC)c1OC)N(C)Cc2cnc3nc(N)nc(N)c3c2C
OpenEye OEToolkits 1.5.0Cc1c(cnc2c1c(nc(n2)N)N)C[N@@](C)c3cc(c(c(c3)OC)OC)OC
OpenEye OEToolkits 1.5.0Cc1c(cnc2c1c(nc(n2)N)N)CN(C)c3cc(c(c(c3)OC)OC)OC
Name:2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE
ChEMBL: CHEMBL50514
DrugBank: DB02104
ZINC: ZINC000012501589
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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