Chemical Components in the PDB

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FGY : Summary

Code

FGY

One-letter code

X

Molecule name

N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide
OpenEye OEToolkits 2.0.6 ~{N}1-[(2~{S})-4-(2,2-dimethylpropylamino)-1,4-bis(oxidanylidene)-1-[[(2~{S})-1-oxidanylidene-1-[(phenylmethyl)amino]propan-2-yl]amino]butan-2-yl]-~{N}4-oxidanyl-benzene-1,4-dicarboxamide

Formula

C27 H35 N5 O6

Formal charge

0

Molecular weight

525.597 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(NC(C(CC(=O)NCC(C)(C)C)NC(c1ccc(C(=O)NO)cc1)=O)=O)C)(NCc2ccccc2)=O
SMILES CACTVS 3.385 C[CH](NC(=O)[CH](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(cc1)C(=O)NO)C(=O)NCc2ccccc2
SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)NCc1ccccc1)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)c2ccc(cc2)C(=O)NO
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(cc1)C(=O)NO)C(=O)NCc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](C(=O)NCc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c2ccc(cc2)C(=O)NO

IUPAC InChI

InChI=1S/C27H35N5O6/c1-17(23(34)28-15-18-8-6-5-7-9-18)30-26(37)21(14-22(33)29-16-27(2,3)4)31-24(35)19-10-12-20(13-11-19)25(36)32-38/h5-13,17,21,38H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36)/t17-,21-/m0/s1

IUPAC InChI key

CMINWSPSBRREEO-UWJYYQICSA-N
FGY

wwPDB Information

Atom count

73 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-30

Last modified at

2018-11-02

Status

Released

Obsoleted

Not Assigned