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ZD9 : Summary

Code

ZD9

One-letter code

X

Molecule name

2,7-dimethyl-6-[(prop-1-yn-1-ylamino)methyl]quinazolin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2,7-dimethyl-6-[(prop-1-yn-1-ylamino)methyl]quinazolin-4(3H)-one
OpenEye OEToolkits 1.7.2 2,7-dimethyl-6-[(prop-1-ynylamino)methyl]-3H-quinazolin-4-one

Formula

C14 H15 N3 O

Formal charge

0

Molecular weight

241.288 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2cc(c(cc2N=C(N1)C)C)CNC#CC
SMILES CACTVS 3.370 CC#CNCc1cc2C(=O)NC(=Nc2cc1C)C
SMILES OpenEye OEToolkits 1.7.2 CC#CNCc1cc2c(cc1C)N=C(NC2=O)C
Canonical SMILES CACTVS 3.370 CC#CNCc1cc2C(=O)NC(=Nc2cc1C)C
Canonical SMILES OpenEye OEToolkits 1.7.2 CC#CNCc1cc2c(cc1C)N=C(NC2=O)C

IUPAC InChI

InChI=1S/C14H15N3O/c1-4-5-15-8-11-7-12-13(6-9(11)2)16-10(3)17-14(12)18/h6-7,15H,8H2,1-3H3,(H,16,17,18)

IUPAC InChI key

VHJQNTIPWBTKDM-UHFFFAOYSA-N
ZD9

wwPDB Information

Atom count

33 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-30

Last modified at

2011-12-02

Status

Released

Obsoleted

Not Assigned