Chemical Components in the PDB

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SEI : Summary

Code

SEI

One-letter code

X

Molecule name

1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE

Synonyms

MDL 101,146

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[4-(morpholin-4-ylcarbonyl)phenyl]carbonyl}-L-valyl-N-[(1S)-3,3,4,4,4-pentafluoro-1-(1-methylethyl)-2-oxobutyl]-L-prolinamide
OpenEye OEToolkits 1.5.0 (2S)-1-[(2S)-3-methyl-2-[(4-morpholin-4-ylcarbonylphenyl)carbonylamino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxo-hexan-3-yl]pyrrolidine-2-carboxamide

Formula

C29 H37 F5 N4 O6

Formal charge

0

Molecular weight

632.619 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c2ccc(C(=O)NC(C(=O)N1C(C(=O)NC(C(=O)C(F)(F)C(F)(F)F)C(C)C)CCC1)C(C)C)cc2)N3CCOCC3
SMILES CACTVS 3.341 CC(C)[CH](NC(=O)c1ccc(cc1)C(=O)N2CCOCC2)C(=O)N3CCC[CH]3C(=O)N[CH](C(C)C)C(=O)C(F)(F)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)C(C(F)(F)F)(F)F)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)c2ccc(cc2)C(=O)N3CCOCC3
Canonical SMILES CACTVS 3.341 CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N2CCOCC2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](C(=O)C(C(F)(F)F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c2ccc(cc2)C(=O)N3CCOCC3

IUPAC InChI

InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m0/s1

IUPAC InChI key

XQAMVCHQGHAELT-FKBYEOEOSA-N
SEI

wwPDB Information

Atom count

81 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned