Chemical Components in the PDB

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CEH : Summary

Code

CEH

One-letter code

X

Molecule name

5-{3-(S)-(4-(R)-ACETYLAMINO-4-CARBOXY-BUTYRYLAMINO)-3-[1-(R)-(1-(R)-CARBOXY-ETHYLCARBAMOYL)-ETHYLCARBAMOYL]-PROPYL}-2-(CARBOXY-PHENYLACETYLAMINO-METHYL)-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID

Synonyms

CEPHALOSPORIN ANALOG

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{(2S)-2-[(N-acetyl-D-gamma-glutamyl)amino]-4-[(2R)-4-carboxy-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-3,6-dihydro-2H-1,3-thiazin-5-yl]butanoyl}-D-alanyl-D-alanine
OpenEye OEToolkits 1.5.0 (2R)-5-[(3S)-3-[[(4R)-4-acetamido-5-hydroxy-5-oxo-pentanoyl]amino]-4-[[(2R)-1-[[(2R)-1-hydroxy-1-oxo-propan-2-yl]amino]-1-oxo-propan-2-yl]amino]-4-oxo-butyl]-2-[(1R)-2-hydroxy-2-oxo-1-(2-phenylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Formula

C32 H42 N6 O13 S

Formal charge

0

Molecular weight

750.773 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)CCC(C(=O)O)NC(=O)C)CCC1=C(NC(SC1)C(NC(=O)Cc2ccccc2)C(=O)O)C(=O)O)C)C
SMILES CACTVS 3.341 C[CH](NC(=O)[CH](C)NC(=O)[CH](CCC1=C(N[CH](SC1)[CH](NC(=O)Cc2ccccc2)C(O)=O)C(O)=O)NC(=O)CC[CH](NC(C)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCC1=C(NC(SC1)C(C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)C
Canonical SMILES CACTVS 3.341 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2ccccc2)C(O)=O)C(O)=O)NC(=O)CC[C@@H](NC(C)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H](CCC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)C

IUPAC InChI

InChI=1S/C32H42N6O13S/c1-15(26(42)34-16(2)29(44)45)33-27(43)20(36-22(40)12-11-21(30(46)47)35-17(3)39)10-9-19-14-52-28(38-24(19)31(48)49)25(32(50)51)37-23(41)13-18-7-5-4-6-8-18/h4-8,15-16,20-21,25,28,38H,9-14H2,1-3H3,(H,33,43)(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t15-,16-,20+,21-,25+,28-/m1/s1

IUPAC InChI key

PEUIVMLYMKXUBF-PULJXETJSA-N
CEH

wwPDB Information

Atom count

94 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned