Chemical Components in the PDB

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5ZI : Summary

Code

5ZI

One-letter code

X

Molecule name

4-[3-(4-oxo-3,4-dihydroquinazolin-2- yl)propanamido]-N-(quinolin-8-yl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 4-[3-(4-oxidanylidene-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-yl-benzamide

Formula

C27 H21 N5 O3

Formal charge

0

Molecular weight

463.487 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)NC(=N2)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5c4nccc5
Canonical SMILES CACTVS 3.385 O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)NC(=N2)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5c4nccc5

IUPAC InChI

InChI=1S/C27H21N5O3/c33-24(15-14-23-30-21-8-2-1-7-20(21)27(35)32-23)29-19-12-10-18(11-13-19)26(34)31-22-9-3-5-17-6-4-16-28-25(17)22/h1-13,16H,14-15H2,(H,29,33)(H,31,34)(H,30,32,35)

IUPAC InChI key

HILQRGHXDPSDBM-UHFFFAOYSA-N
5ZI

wwPDB Information

Atom count

56 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-01

Last modified at

2016-12-09

Status

Released

Obsoleted

Not Assigned