BioLiP

PDB

BioLiP

PDB CCD ID:

H9G

Number of entries in BioLiP:

Chemical formula:

C18 H16 N8 O2

InChI:

InChI=1S/C18H16N8O2/c1-8-7-27-15-13(8)12(6-11-14(15)16(19)22-18(20)21-11)28-10-4-2-3-9(5-10)17-23-25-26-24-17/h2-6,8H,7H2,1H3,(H4,19,20,21,22)(H,23,24,25,26)/t8-/m0/s1

InChIKey:

HXCFGIFBIXRFOX-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1COc2c1c(Oc3cccc(c3)c4[nH]nnn4)cc5nc(N)nc(N)c25
ACDLabs 12.01	c1(cccc(c1)c2nnnn2)Oc5c3c(OCC3C)c4c(N)nc(nc4c5)N
OpenEye OEToolkits 2.0.6	C[C@H]1COc2c1c(cc3c2c(nc(n3)N)N)Oc4cccc(c4)c5[nH]nnn5
CACTVS 3.385	C[C@H]1COc2c1c(Oc3cccc(c3)c4[nH]nnn4)cc5nc(N)nc(N)c25
OpenEye OEToolkits 2.0.6	CC1COc2c1c(cc3c2c(nc(n3)N)N)Oc4cccc(c4)c5[nH]nnn5

Name:

(3R)-3-methyl-4-[3-(1H-tetrazol-5-yl)phenoxy]-2,3-dihydrofuro[2,3-f]quinazoline-7,9-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).