Chemical Components in the PDB

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6DC : Summary

Code

6DC

One-letter code

X

Molecule name

N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
OpenEye OEToolkits 2.0.4 ~{N}-[2-cyano-3-[(3-methyl-4-oxidanylidene-quinazolin-6-yl)amino]phenyl]propane-1-sulfonamide

Formula

C19 H19 N5 O3 S

Formal charge

0

Molecular weight

397.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(N(C=N3)C)=O
SMILES CACTVS 3.385 CCC[S](=O)(=O)Nc1cccc(Nc2ccc3N=CN(C)C(=O)c3c2)c1C#N
SMILES OpenEye OEToolkits 2.0.4 CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(=O)N(C=N3)C
Canonical SMILES CACTVS 3.385 CCC[S](=O)(=O)Nc1cccc(Nc2ccc3N=CN(C)C(=O)c3c2)c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.4 CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(=O)N(C=N3)C

IUPAC InChI

InChI=1S/C19H19N5O3S/c1-3-9-28(26,27)23-18-6-4-5-17(15(18)11-20)22-13-7-8-16-14(10-13)19(25)24(2)12-21-16/h4-8,10,12,22-23H,3,9H2,1-2H3

IUPAC InChI key

VBLJFIYCXZTIPN-UHFFFAOYSA-N
6DC

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-17

Last modified at

2016-08-05

Status

Released

Obsoleted

Not Assigned