Chemical Components in the PDB

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04C : Summary

Code

04C

One-letter code

X

Molecule name

1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol

Systematic names

ProgramVersionName
ACDLabs 12.01 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol
OpenEye OEToolkits 1.7.6 (2S)-3-(4-methoxyphenyl)-N-[(2S,3S,4R)-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2S)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide

Formula

C31 H44 N4 O7

Formal charge

0

Molecular weight

584.704 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(C)CO)Cc2ccc(OC)cc2)C)CN3CCOCC3
SMILES CACTVS 3.370 COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](C)CO)cc1
SMILES OpenEye OEToolkits 1.7.6 CC(CO)C(C(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3)O
Canonical SMILES CACTVS 3.370 COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](C)CO)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@H](C)NC(=O)CN3CCOCC3)O

IUPAC InChI

InChI=1S/C31H44N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,29,36,38H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22+,26+,27+,29+/m1/s1

IUPAC InChI key

SLVOSRJOLWNALP-QAKIEGLASA-N

Has sub-components

00E , 04B
04C

wwPDB Information

Atom count

86 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-29

Last modified at

2012-02-24

Status

Released

Obsoleted

Not Assigned