BioLiP

PDB

BioLiP

PDB CCD ID:

TQD

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.352	COc1cc(cc(OC)c1OC)N(C)C[CH]2CCC3=C(C2)C(=N[CH](N)N3)N
OpenEye OEToolkits 1.6.1	CN(CC1CCC2=C(C1)C(=N[C@@H](N2)N)N)c3cc(c(c(c3)OC)OC)OC
CACTVS 3.352	COc1cc(cc(OC)c1OC)N(C)C[C@H]2CCC3=C(C2)C(=N[C@H](N)N3)N
OpenEye OEToolkits 1.6.1	CN(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, Lydia 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).