Chemical Components in the PDB

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1G5 : Summary

Code

1G5

One-letter code

X

Molecule name

HMB-Val-Ser-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-hydroxy-2-methylbenzoyl)-L-valyl-N-[(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-yl]-L-serinamide
OpenEye OEToolkits 1.7.6 N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-2-methyl-3-oxidanyl-benzamide

Formula

C28 H40 N4 O7 S

Formal charge

0

Molecular weight

576.705 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(C)CCC(NC(=O)C(NC(=O)C(NC(=O)c1cccc(O)c1C)C(C)C)CO)Cc2ccc(cc2)CN
SMILES CACTVS 3.370 CC(C)[CH](NC(=O)c1cccc(O)c1C)C(=O)N[CH](CO)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
SMILES OpenEye OEToolkits 1.7.6 Cc1c(cccc1O)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCS(=O)(=O)C)Cc2ccc(cc2)CN
Canonical SMILES CACTVS 3.370 CC(C)[C@H](NC(=O)c1cccc(O)c1C)C(=O)N[C@@H](CO)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(cccc1O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CCS(=O)(=O)C)Cc2ccc(cc2)CN

IUPAC InChI

InChI=1S/C28H40N4O7S/c1-17(2)25(32-26(35)22-6-5-7-24(34)18(22)3)28(37)31-23(16-33)27(36)30-21(12-13-40(4,38)39)14-19-8-10-20(15-29)11-9-19/h5-11,17,21,23,25,33-34H,12-16,29H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/t21-,23+,25+/m1/s1

IUPAC InChI key

OCEOTFNCOHQGQA-VTZPFEBOSA-N

Has sub-components

PF0 , VAL , SER , 1G3
1G5

wwPDB Information

Atom count

80 (40 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