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CEH : Summary
Code
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CEH
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One-letter code
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X
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Molecule name
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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
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Synonyms
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CEPHALOSPORIN ANALOG
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Systematic names
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Formula
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C32 H42 N6 O13 S
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Formal charge
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0
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Molecular weight
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750.773 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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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
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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
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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
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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
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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 |
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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 |
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wwPDB Information |
Atom count
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94 (52 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2001-01-09
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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