Chemical Components in the PDB

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WDR : Summary

Code

WDR

One-letter code

X

Molecule name

(4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one
OpenEye OEToolkits 1.7.2 (4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethyloxy)-3-methyl-1,4-dihydroquinazolin-2-one

Formula

C16 H19 N3 O4

Formal charge

0

Molecular weight

317.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3Nc2c(cc(c1c(onc1C)C)cc2)C(OCCO)N3C
SMILES CACTVS 3.370 CN1[CH](OCCO)c2cc(ccc2NC1=O)c3c(C)onc3C
SMILES OpenEye OEToolkits 1.7.2 Cc1c(c(on1)C)c2ccc3c(c2)C(N(C(=O)N3)C)OCCO
Canonical SMILES CACTVS 3.370 CN1[C@@H](OCCO)c2cc(ccc2NC1=O)c3c(C)onc3C
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c(c(on1)C)c2ccc3c(c2)[C@@H](N(C(=O)N3)C)OCCO

IUPAC InChI

InChI=1S/C16H19N3O4/c1-9-14(10(2)23-18-9)11-4-5-13-12(8-11)15(22-7-6-20)19(3)16(21)17-13/h4-5,8,15,20H,6-7H2,1-3H3,(H,17,21)/t15-/m0/s1

IUPAC InChI key

PRJSSNHOEZPGMA-HNNXBMFYSA-N
WDR

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-13

Last modified at

2011-08-05

Status

Released

Obsoleted

Not Assigned