Chemical Components in the PDB

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2U5 : Summary

Code

2U5

One-letter code

X

Molecule name

6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid
OpenEye OEToolkits 1.7.6 6-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropyl-ethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxidanylidene-piperidin-3-yl]methyl]pyridine-3-carboxylic acid

Formula

C34 H38 Cl2 N2 O5 S

Formal charge

0

Molecular weight

657.647 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(nc1)CC5(C(=O)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C(c3ccc(Cl)cc3)C(c4cccc(Cl)c4)C5)C
SMILES CACTVS 3.385 CC(C)(C)[S](=O)(=O)C[CH](C1CC1)N2[CH]([CH](C[C](C)(Cc3ccc(cn3)C(O)=O)C2=O)c4cccc(Cl)c4)c5ccc(Cl)cc5
SMILES OpenEye OEToolkits 1.7.6 CC1(CC(C(N(C1=O)C(CS(=O)(=O)C(C)(C)C)C2CC2)c3ccc(cc3)Cl)c4cccc(c4)Cl)Cc5ccc(cn5)C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](C[C@](C)(Cc3ccc(cn3)C(O)=O)C2=O)c4cccc(Cl)c4)c5ccc(Cl)cc5
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@]1(C[C@@H]([C@H](N(C1=O)[C@H](CS(=O)(=O)C(C)(C)C)C2CC2)c3ccc(cc3)Cl)c4cccc(c4)Cl)Cc5ccc(cn5)C(=O)O

IUPAC InChI

InChI=1S/C34H38Cl2N2O5S/c1-33(2,3)44(42,43)20-29(21-8-9-21)38-30(22-10-13-25(35)14-11-22)28(23-6-5-7-26(36)16-23)18-34(4,32(38)41)17-27-15-12-24(19-37-27)31(39)40/h5-7,10-16,19,21,28-30H,8-9,17-18,20H2,1-4H3,(H,39,40)/t28-,29-,30-,34+/m1/s1

IUPAC InChI key

PNBIDSMJDDJULQ-JCUDBWTNSA-N
2U5

wwPDB Information

Atom count

82 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-05

Last modified at

2014-03-28

Status

Released

Obsoleted

Not Assigned