Chemical Components in the PDB

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1G6 : Summary

Code

1G6

One-letter code

X

Molecule name

N3Phe-Phe(4-NH2CH2)-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2S)-2-[[(2R)-3-[4-(aminomethyl)phenyl]-2-[[(2S)-2-[(azanylidene-$l^{4}-azanylidene)amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]-4-methyl-pentanamide

Formula

C37 H50 N8 O5 S

Formal charge

0

Molecular weight

718.909 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)[CH](Cc1ccc(CN)cc1)NC(=O)[CH](Cc2ccccc2)N=[N]=N)C(=O)N[CH](CC[S](C)(=O)=O)Cc3ccc(CN)cc3
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccc(cc2)CN)NC(=O)C(Cc3ccccc3)N=[N]=N
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc2ccccc2)N=[N]=N)C(=O)N[C@H](CC[S](C)(=O)=O)Cc3ccc(CN)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C[C@@H](C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@@H](Cc2ccc(cc2)CN)NC(=O)[C@H](Cc3ccccc3)N=[N]=N

IUPAC InChI

InChI=1S/C37H51N8O5S/c1-25(2)19-32(35(46)41-31(17-18-51(3,49)50)20-27-9-13-29(23-38)14-10-27)42-36(47)33(21-28-11-15-30(24-39)16-12-28)43-37(48)34(44-45-40)22-26-7-5-4-6-8-26/h4-16,25,31-34,40H,17-24,38-39H2,1-3H3,(H,41,46)(H,42,47)(H,43,48)/t31-,32+,33-,34+/m1/s1

IUPAC InChI key

TVDRWAJLQICMTF-ITHRCTNCSA-N

Has sub-components

1G2 , 1G8 , LEU , 1G3
1G6

wwPDB Information

Atom count

101 (51 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide-like

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-22

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned