Chemical Components in the PDB

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2TZ : Summary

Code

2TZ

One-letter code

X

Molecule name

[(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
OpenEye OEToolkits 1.7.6 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxidanylidene-morpholin-2-yl]ethanoic acid

Formula

C26 H31 Cl2 N O6 S

Formal charge

0

Molecular weight

556.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(CC)CS(=O)(=O)C(C)(C)C)CC(=O)O
SMILES CACTVS 3.385 CC[CH](C[S](=O)(=O)C(C)(C)C)N1[CH]([CH](O[CH](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
SMILES OpenEye OEToolkits 1.7.6 CCC(CS(=O)(=O)C(C)(C)C)N1C(C(OC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
Canonical SMILES CACTVS 3.385 CC[C@@H](C[S](=O)(=O)C(C)(C)C)N1[C@@H]([C@H](O[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@H]([C@H](O[C@@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl

IUPAC InChI

InChI=1S/C26H31Cl2NO6S/c1-5-20(15-36(33,34)26(2,3)4)29-23(16-9-11-18(27)12-10-16)24(17-7-6-8-19(28)13-17)35-21(25(29)32)14-22(30)31/h6-13,20-21,23-24H,5,14-15H2,1-4H3,(H,30,31)/t20-,21+,23+,24+/m0/s1

IUPAC InChI key

UQONPZNBMIQADI-XWVZOOPGSA-N
2TZ

wwPDB Information

Atom count

67 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-02

Last modified at

2014-03-28

Status

Released

Obsoleted

Not Assigned