Chemical Components in the PDB

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1VD : Summary

Code

1VD

One-letter code

X

Molecule name

N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
OpenEye OEToolkits 1.7.6 N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-3H-quinazolin-2-yl)propanamide

Formula

C22 H21 N5 O2

Formal charge

0

Molecular weight

387.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c4ccccc4N=C(N1)CCC(=O)NC(c2ccc(cc2)n3ccnc3)C
SMILES CACTVS 3.370 C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)n4ccnc4
SMILES OpenEye OEToolkits 1.7.6 CC(c1ccc(cc1)n2ccnc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3
Canonical SMILES CACTVS 3.370 C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)n4ccnc4
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](c1ccc(cc1)n2ccnc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3

IUPAC InChI

InChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m0/s1

IUPAC InChI key

CXFUNVLSNZEBDZ-HNNXBMFYSA-N
1VD

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-17

Last modified at

2014-02-14

Status

Released

Obsoleted

Not Assigned