BioLiP

PDB

BioLiP

PDB CCD ID:

7ME

Number of entries in BioLiP:

Chemical formula:

C9 H14 N4

InChI:

InChI=1S/C9H14N4/c1-5-2-3-6-7(4-5)12-9(11)13-8(6)10/h5H,2-4H2,1H3,(H4,10,11,12,13)/t5-/m0/s1

InChIKey:

GXOHKQZNOVLQOK-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C[C@H]1CCc2c(nc(nc2N)N)C1
CACTVS 3.370	C[C@H]1CCc2c(N)nc(N)nc2C1
OpenEye OEToolkits 1.7.0	CC1CCc2c(nc(nc2N)N)C1
CACTVS 3.370	C[CH]1CCc2c(N)nc(N)nc2C1
ACDLabs 12.01	n1c2c(c(nc1N)N)CCC(C2)C

Name:

(7S)-7-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

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).