Chemical Components in the PDB

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6KG : Summary

Code

6KG

One-letter code

X

Molecule name

Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide
OpenEye OEToolkits 2.0.4 (2~{S})-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-cyclohexyl-~{N}-[(2~{S})-1-[[(2~{R},3~{S},4~{S})-2,6-dimethyl-1,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]butanamide

Formula

C37 H54 N6 O5

Formal charge

0

Molecular weight

662.862 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(cc1)CC(C(NC(C(=O)NC(Cc2ccccc2)C(NC(CC(C)C)C(O)C(C)CO)=O)CCC3CCCCC3)=O)N=[N+]=[N-]
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CCC2CCCCC2)NC(=O)[CH](Cc3ccccc3)N=[N+]=[N-])[CH](O)[CH](C)CO
SMILES OpenEye OEToolkits 2.0.4 CC(C)CC(C(C(C)CO)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC2CCCCC2)NC(=O)C(Cc3ccccc3)N=[N+]=[N-]
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@H](Cc3ccccc3)N=[N+]=[N-])[C@@H](O)[C@H](C)CO
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@H](CO)[C@@H]([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@H](Cc3ccccc3)N=[N+]=[N-])O

IUPAC InChI

InChI=1S/C37H54N6O5/c1-25(2)21-31(34(45)26(3)24-44)40-36(47)32(22-28-15-9-5-10-16-28)41-35(46)30(20-19-27-13-7-4-8-14-27)39-37(48)33(42-43-38)23-29-17-11-6-12-18-29/h5-6,9-12,15-18,25-27,30-34,44-45H,4,7-8,13-14,19-24H2,1-3H3,(H,39,48)(H,40,47)(H,41,46)/t26-,30+,31+,32+,33+,34+/m1/s1

IUPAC InChI key

OENPGYKZUFVMPA-DZPCQTFRSA-N
6KG

wwPDB Information

Atom count

102 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-22

Last modified at

2016-07-29

Status

Released

Obsoleted

Not Assigned