BioLiP

PDB

BioLiP

PDB CCD ID:

K75

Number of entries in BioLiP:

Chemical formula:

C13 H14 N6

InChI:

InChI=1S/C13H14N6/c1-3-4-8-7-5-10-11(19-13(15-2)18-10)6-9(7)17-12(14)16-8/h5-6,8H,1-2H3,(H3,14,16,17)(H2,15,18,19)/t8-/m1/s1

InChIKey:

BBZKTHUVWQCRHC-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1[nH]c2cc3N=C(N)N[C@H](C#CC)c3cc2n1
OpenEye OEToolkits 2.0.7	CC#C[C@@H]1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC
CACTVS 3.385	CNc1[nH]c2cc3N=C(N)N[CH](C#CC)c3cc2n1
OpenEye OEToolkits 2.0.7	CC#CC1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC

Name:

(8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-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).