Chemical Components in the PDB

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V0E : Summary

Code

V0E

One-letter code

X

Molecule name

2-[4-[(2S)-3-(6-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]phenyl]acetonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenyl]ethanenitrile

Formula

C19 H16 Cl N3 O3

Formal charge

0

Molecular weight

369.802 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH](COc1ccc(CC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CC#N)OCC(CN2C=Nc3ccc(cc3C2=O)Cl)O
Canonical SMILES CACTVS 3.385 O[C@H](COc1ccc(CC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CC#N)OC[C@H](CN2C=Nc3ccc(cc3C2=O)Cl)O

IUPAC InChI

InChI=1S/C19H16ClN3O3/c20-14-3-6-18-17(9-14)19(25)23(12-22-18)10-15(24)11-26-16-4-1-13(2-5-16)7-8-21/h1-6,9,12,15,24H,7,10-11H2/t15-/m0/s1

IUPAC InChI key

GABJHGXONDUXIN-HNNXBMFYSA-N
V0E

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-31

Last modified at

2022-04-08

Status

Released

Obsoleted

Not Assigned