Chemical Components in the PDB

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2C8 : Summary

Code

2C8

One-letter code

X

Molecule name

3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
OpenEye OEToolkits 1.7.6 3-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide

Formula

C25 H19 N5 O3

Formal charge

0

Molecular weight

437.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c5ccccc5N=C(N1)CCC(=O)Nc4ccc(c2nnc(o2)c3ccccc3)cc4
SMILES CACTVS 3.385 O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)c4oc(nn4)c5ccccc5
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2nnc(o2)c3ccc(cc3)NC(=O)CCC4=Nc5ccccc5C(=O)N4
Canonical SMILES CACTVS 3.385 O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)c4oc(nn4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2nnc(o2)c3ccc(cc3)NC(=O)CCC4=Nc5ccccc5C(=O)N4

IUPAC InChI

InChI=1S/C25H19N5O3/c31-22(15-14-21-27-20-9-5-4-8-19(20)23(32)28-21)26-18-12-10-17(11-13-18)25-30-29-24(33-25)16-6-2-1-3-7-16/h1-13H,14-15H2,(H,26,31)(H,27,28,32)

IUPAC InChI key

ZNLWDFKEMBITLP-UHFFFAOYSA-N
2C8

wwPDB Information

Atom count

52 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-19

Last modified at

2013-12-20

Status

Released

Obsoleted

Not Assigned