Chemical Components in the PDB

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WDS : Summary

Code

WDS

One-letter code

X

Molecule name

3-pentyl-2-[(pyridin-2-ylmethyl)sulfanyl]-7-(pyrrolidin-1-ylcarbonyl)quinazolin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-pentyl-2-[(pyridin-2-ylmethyl)sulfanyl]-7-(pyrrolidin-1-ylcarbonyl)quinazolin-4(3H)-one
OpenEye OEToolkits 1.9.2 3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-pyrrolidin-1-ylcarbonyl-quinazolin-4-one

Formula

C24 H28 N4 O2 S

Formal charge

0

Molecular weight

436.57 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2cc3N=C(SCc1ncccc1)N(C(=O)c3cc2)CCCCC)N4CCCC4
SMILES CACTVS 3.385 CCCCCN1C(=O)c2ccc(cc2N=C1SCc3ccccn3)C(=O)N4CCCC4
SMILES OpenEye OEToolkits 1.9.2 CCCCCN1C(=O)c2ccc(cc2N=C1SCc3ccccn3)C(=O)N4CCCC4
Canonical SMILES CACTVS 3.385 CCCCCN1C(=O)c2ccc(cc2N=C1SCc3ccccn3)C(=O)N4CCCC4
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCCN1C(=O)c2ccc(cc2N=C1SCc3ccccn3)C(=O)N4CCCC4

IUPAC InChI

InChI=1S/C24H28N4O2S/c1-2-3-6-15-28-23(30)20-11-10-18(22(29)27-13-7-8-14-27)16-21(20)26-24(28)31-17-19-9-4-5-12-25-19/h4-5,9-12,16H,2-3,6-8,13-15,17H2,1H3

IUPAC InChI key

DSTQURGOCGYFAN-UHFFFAOYSA-N
WDS

wwPDB Information

Atom count

59 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-18

Last modified at

2015-04-10

Status

Released

Obsoleted

Not Assigned