Chemical Components in the PDB

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2TW : Summary

Code

2TW

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C27 H31 Cl2 N O6 S

Formal charge

0

Molecular weight

568.509 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(C4CC4)CS(=O)(=O)C(C)(C)C)CC(=O)O
SMILES CACTVS 3.385 CC(C)(C)[S](=O)(=O)C[CH](C1CC1)N2[CH]([CH](O[CH](CC(O)=O)C2=O)c3cccc(Cl)c3)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)S(=O)(=O)CC(C1CC1)N2C(C(OC(C2=O)CC(=O)O)c3cccc(c3)Cl)c4ccc(cc4)Cl
Canonical SMILES CACTVS 3.385 CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](O[C@H](CC(O)=O)C2=O)c3cccc(Cl)c3)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](O[C@@H](C2=O)CC(=O)O)c3cccc(c3)Cl)c4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C27H31Cl2NO6S/c1-27(2,3)37(34,35)15-21(16-7-8-16)30-24(17-9-11-19(28)12-10-17)25(18-5-4-6-20(29)13-18)36-22(26(30)33)14-23(31)32/h4-6,9-13,16,21-22,24-25H,7-8,14-15H2,1-3H3,(H,31,32)/t21-,22-,24-,25-/m1/s1

IUPAC InChI key

ZTMSSDQFJNEUNG-WMMXXEOUSA-N
2TW

wwPDB Information

Atom count

68 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-31

Last modified at

2014-03-14

Status

Released

Obsoleted

Not Assigned