Chemical Components in the PDB

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5VS : Summary

Code

5VS

One-letter code

X

Molecule name

2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one

Formula

C23 H21 N5 O2

Formal charge

0

Molecular weight

399.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1(C)NC(=O)c2ccc(cc2N1Cc3ccccc3)N4C(=O)Nc5ncccc45
SMILES OpenEye OEToolkits 2.0.4 CC1(NC(=O)c2ccc(cc2N1Cc3ccccc3)N4c5cccnc5NC4=O)C
Canonical SMILES CACTVS 3.385 CC1(C)NC(=O)c2ccc(cc2N1Cc3ccccc3)N4C(=O)Nc5ncccc45
Canonical SMILES OpenEye OEToolkits 2.0.4 CC1(NC(=O)c2ccc(cc2N1Cc3ccccc3)N4c5cccnc5NC4=O)C

IUPAC InChI

InChI=1S/C23H21N5O2/c1-23(2)26-21(29)17-11-10-16(28-18-9-6-12-24-20(18)25-22(28)30)13-19(17)27(23)14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,26,29)(H,24,25,30)

IUPAC InChI key

LOPPJVYTMBRTCK-UHFFFAOYSA-N
5VS

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-11

Last modified at

2016-05-06

Status

Released

Obsoleted

Not Assigned