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BioLiP

PDB CCD ID: TQD
Number of entries in BioLiP: 2
Chemical formula: C19 H29 N5 O3
InChI: InChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1
InChIKey: JJWPLCQODKLEHY-JEOXALJRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352COc1cc(cc(OC)c1OC)N(C)C[CH]2CCC3=C(C2)C(=N[CH](N)N3)N
OpenEye OEToolkits 1.6.1CN(CC1CCC2=C(C1)C(=N[C@@H](N2)N)N)c3cc(c(c(c3)OC)OC)OC
CACTVS 3.352COc1cc(cc(OC)c1OC)N(C)C[C@H]2CCC3=C(C2)C(=N[C@H](N)N3)N
OpenEye OEToolkits 1.6.1CN(CC1CCC2=C(C1)C(=NC(N2)N)N)c3cc(c(c(c3)OC)OC)OC
Name:(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
DrugBank: DB08642
ZINC: ZINC000038377675
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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