Chemical Components in the PDB

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4GQ : Summary

Code

4GQ

One-letter code

X

Molecule name

N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide
OpenEye OEToolkits 1.9.2 N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[(2R)-2-oxidanyl-2-(3-oxidanylidene-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide

Formula

C29 H38 Cl2 N4 O4

Formal charge

0

Molecular weight

577.542 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c4c(c(cc1)C(CNCCN(C2CCCCC2)C(CCNCCc3cc(c(cc3)Cl)Cl)=O)O)OCC(=O)N4
SMILES CACTVS 3.385 O[CH](CNCCN(C1CCCCC1)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c3cccc4NC(=O)COc34
SMILES OpenEye OEToolkits 1.9.2 c1cc(c2c(c1)NC(=O)CO2)C(CNCCN(C3CCCCC3)C(=O)CCNCCc4ccc(c(c4)Cl)Cl)O
Canonical SMILES CACTVS 3.385 O[C@@H](CNCCN(C1CCCCC1)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c3cccc4NC(=O)COc34
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c2c(c1)NC(=O)CO2)[C@H](CNCCN(C3CCCCC3)C(=O)CCNCCc4ccc(c(c4)Cl)Cl)O

IUPAC InChI

InChI=1S/C29H38Cl2N4O4/c30-23-10-9-20(17-24(23)31)11-13-32-14-12-28(38)35(21-5-2-1-3-6-21)16-15-33-18-26(36)22-7-4-8-25-29(22)39-19-27(37)34-25/h4,7-10,17,21,26,32-33,36H,1-3,5-6,11-16,18-19H2,(H,34,37)/t26-/m0/s1

IUPAC InChI key

WVRBXBROEPXZHF-SANMLTNESA-N
4GQ

wwPDB Information

Atom count

77 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-17

Last modified at

2015-05-15

Status

Released

Obsoleted

Not Assigned