Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

M73 : Summary

Code

M73

One-letter code

X

Molecule name

methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate
OpenEye OEToolkits 1.7.6 methyl (2S)-3-[[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyloxy]-2-methyl-propanoate

Formula

C28 H40 N2 O8 S

Formal charge

0

Molecular weight

564.691 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCC(C(=O)OC)C)Cc1ccccc1)c2ccc(OC)cc2
SMILES CACTVS 3.370 CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OC[CH](C)C(=O)OC)[S](=O)(=O)c2ccc(OC)cc2
SMILES OpenEye OEToolkits 1.7.6 CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCC(C)C(=O)OC)O)S(=O)(=O)c2ccc(cc2)OC
Canonical SMILES CACTVS 3.370 CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H](C)C(=O)OC)[S](=O)(=O)c2ccc(OC)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)OC[C@H](C)C(=O)OC)O)S(=O)(=O)c2ccc(cc2)OC

IUPAC InChI

InChI=1S/C28H40N2O8S/c1-6-20(2)17-30(39(34,35)24-14-12-23(36-4)13-15-24)18-26(31)25(16-22-10-8-7-9-11-22)29-28(33)38-19-21(3)27(32)37-5/h7-15,20-21,25-26,31H,6,16-19H2,1-5H3,(H,29,33)/t20-,21-,25-,26+/m0/s1

IUPAC InChI key

CVWATNIEMLNMNA-KZHJIPFUSA-N
M73

wwPDB Information

Atom count

79 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-03

Last modified at

2012-07-27

Status

Released

Obsoleted

Not Assigned