Chemical Components in the PDB

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1G1 : Summary

Code

1G1

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C33 H49 N7 O5 S

Formal charge

0

Molecular weight

655.852 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](Cc1ccccc1)N=[N]=N)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N]=N
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N]=N)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@H](Cc2ccccc2)N=[N]=N

IUPAC InChI

InChI=1S/C33H50N7O5S/c1-22(2)17-28(31(41)36-27(15-16-46(5,44)45)19-25-11-13-26(21-34)14-12-25)37-32(42)29(18-23(3)4)38-33(43)30(39-40-35)20-24-9-7-6-8-10-24/h6-14,22-23,27-30,35H,15-21,34H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)/t27-,28+,29+,30+/m1/s1

IUPAC InChI key

NBVHKDCONVHHDW-RYTSNQFKSA-N

Has sub-components

1G2 , LEU , 1G3
1G1

wwPDB Information

Atom count

95 (46 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