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7U5 : Summary

Code

7U5

One-letter code

X

Molecule name

N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{R})-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide

Formula

C32 H28 N6 O2

Formal charge

0

Molecular weight

528.604 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCNC(=O)[CH](Cc1ccc(cc1)C#Cc2ccc3nccnc3c2)NC(=O)c4ccc5nc(C)c(C)nc5c4
SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)C(Cc1ccc(cc1)C#Cc2ccc3c(c2)nccn3)NC(=O)c4ccc5c(c4)nc(c(n5)C)C
Canonical SMILES CACTVS 3.385 CCNC(=O)[C@@H](Cc1ccc(cc1)C#Cc2ccc3nccnc3c2)NC(=O)c4ccc5nc(C)c(C)nc5c4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)[C@@H](Cc1ccc(cc1)C#Cc2ccc3c(c2)nccn3)NC(=O)c4ccc5c(c4)nc(c(n5)C)C

IUPAC InChI

InChI=1S/C32H28N6O2/c1-4-33-32(40)30(38-31(39)25-12-14-27-29(19-25)37-21(3)20(2)36-27)18-23-8-5-22(6-9-23)7-10-24-11-13-26-28(17-24)35-16-15-34-26/h5-6,8-9,11-17,19,30H,4,18H2,1-3H3,(H,33,40)(H,38,39)/t30-/m1/s1

IUPAC InChI key

NWRUSGJCZMKYKB-SSEXGKCCSA-N
7U5

wwPDB Information

Atom count

68 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-10

Last modified at

2023-09-08

Status

Released

Obsoleted

Not Assigned