Chemical Components in the PDB

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K57 : Summary

Code

K57

One-letter code

X

Molecule name

(4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

Synonyms

KNI-577

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
OpenEye OEToolkits 1.7.0 (4R)-N-tert-butyl-3-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methyl-phenyl)carbonylamino]-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

Formula

C28 H37 N3 O5 S

Formal charge

0

Molecular weight

527.675 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C)(C)C)C3N(C(=O)C(O)C(NC(=O)c1cccc(O)c1C)Cc2ccccc2)CSC3(C)C
SMILES CACTVS 3.370 Cc1c(O)cccc1C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)NC(C)(C)C
SMILES OpenEye OEToolkits 1.7.0 Cc1c(cccc1O)C(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC(C)(C)C)(C)C)O
Canonical SMILES CACTVS 3.370 Cc1c(O)cccc1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)NC(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(cccc1O)C(=O)N[C@@H](Cc2ccccc2)C(C(=O)N3CSC([C@H]3C(=O)NC(C)(C)C)(C)C)O

IUPAC InChI

InChI=1S/C28H37N3O5S/c1-17-19(13-10-14-21(17)32)24(34)29-20(15-18-11-8-7-9-12-18)22(33)26(36)31-16-37-28(5,6)23(31)25(35)30-27(2,3)4/h7-14,20,22-23,32-33H,15-16H2,1-6H3,(H,29,34)(H,30,35)/t20-,22-,23+/m0/s1

IUPAC InChI key

CGFVYUGIPISJQG-ACIOBRDBSA-N

Has sub-components

PF0 , 005 , 00B , NTB
K57

wwPDB Information

Atom count

74 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-10-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned