Chemical Components in the PDB

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H8A : Summary

Code

H8A

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(3R)-7,9-diamino-3-methyl-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]oxy}benzonitrile
OpenEye OEToolkits 2.0.6 3-[[(3~{R})-7,9-bis(azanyl)-3-methyl-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]oxy]benzenecarbonitrile

Formula

C18 H15 N5 O2

Formal charge

0

Molecular weight

333.344 Da

SMILES

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

IUPAC 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

IUPAC InChI key

XWYWWNRDHWMQAL-VIFPVBQESA-N
H8A

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-15

Last modified at

2019-06-14

Status

Released

Obsoleted

Not Assigned