BioLiP

PDB

BioLiP

PDB CCD ID:

H8A

Number of entries in BioLiP:

Chemical formula:

C18 H15 N5 O2

InChI:

InChI=1S/C18H15N5O2/c1-9-8-24-16-14(9)13(25-11-4-2-3-10(5-11)7-19)6-12-15(16)17(20)23-18(21)22-12/h2-6,9H,8H2,1H3,(H4,20,21,22,23)/t9-/m0/s1

InChIKey:

XWYWWNRDHWMQAL-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2(Oc1cccc(c1)C#N)c4c(c3c(c2)nc(nc3N)N)OCC4C
OpenEye OEToolkits 2.0.6	CC1COc2c1c(cc3c2c(nc(n3)N)N)Oc4cccc(c4)C#N
OpenEye OEToolkits 2.0.6	C[C@H]1COc2c1c(cc3c2c(nc(n3)N)N)Oc4cccc(c4)C#N
CACTVS 3.385	C[CH]1COc2c1c(Oc3cccc(c3)C#N)cc4nc(N)nc(N)c24
CACTVS 3.385	C[C@H]1COc2c1c(Oc3cccc(c3)C#N)cc4nc(N)nc(N)c24

Name:

3-{[(3R)-7,9-diamino-3-methyl-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]oxy}benzonitrile

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).