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BioLiP

PDB CCD ID: 7X3
Number of entries in BioLiP: 1
Chemical formula: C19 H20 Cl N5 O4
InChI: InChI=1S/C19H20ClN5O4/c1-26-14-6-5-11(7-13(14)20)23-18-21-10-22-19(25-18)24-12-8-15(27-2)17(29-4)16(9-12)28-3/h5-10H,1-4H3,(H2,21,22,23,24,25)
InChIKey: ZVWFECUPYCFYBL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc3cc(Nc1ncnc(n1)Nc2cc(OC)c(OC)c(OC)c2)ccc3OC
OpenEye OEToolkits 1.5.0COc1ccc(cc1Cl)Nc2ncnc(n2)Nc3cc(c(c(c3)OC)OC)OC
CACTVS 3.341COc1ccc(Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1Cl
Name:N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE
ChEMBL: CHEMBL403673
DrugBank: DB07251
ZINC: ZINC000016052640
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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