Chemical Components in the PDB

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14X : Summary

Code

14X

One-letter code

X

Molecule name

3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one
OpenEye OEToolkits 1.7.6 3-methyl-6-pyrrolidin-1-ylsulfonyl-1,4-dihydroquinazolin-2-one

Formula

C13 H17 N3 O3 S

Formal charge

0

Molecular weight

295.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2cc1c(NC(=O)N(C)C1)cc2)N3CCCC3
SMILES CACTVS 3.370 CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)N3CCCC3
SMILES OpenEye OEToolkits 1.7.6 CN1Cc2cc(ccc2NC1=O)S(=O)(=O)N3CCCC3
Canonical SMILES CACTVS 3.370 CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)N3CCCC3
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1Cc2cc(ccc2NC1=O)S(=O)(=O)N3CCCC3

IUPAC InChI

InChI=1S/C13H17N3O3S/c1-15-9-10-8-11(4-5-12(10)14-13(15)17)20(18,19)16-6-2-3-7-16/h4-5,8H,2-3,6-7,9H2,1H3,(H,14,17)

IUPAC InChI key

JPBCSPCBFLTTPI-UHFFFAOYSA-N
14X

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-11

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned