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- ChemComp-HEL: (2S,5R,6R)-6-{[(6R)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTANOYL]AMINO}... -

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Basic information

EntryDatabase: PDB chemical components / ID: HEL
NameName: (2S,5R,6R)-6-{[(6R)-6-(glycylamino)-7-oxido-7-oxoheptanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

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Chemical information

Composition
Formula: C17H25N4O7S / Number of atoms: 54 / Formula weight: 429.468 / Formal charge: -1
Others

1pw1

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: HEL / Model coordinates PDB-ID: 1PW1
History
Create componentJul 11, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C([O-])C1N2C(=O)C(NC(=O)CCCCC(C([O-])=O)NC(=O)C[NH3+])C2SC1(C)C
CACTVS 3.341CC1(C)S[CH]2[CH](NC(=O)CCCC[CH](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[CH]1C([O-])=O
OpenEye OEToolkits 1.5.0CC1(C(N2C(S1)C(C2=O)NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+])C(=O)[O-])C

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SMILES CANONICAL

CACTVS 3.341CC1(C)S[C@@H]2[C@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O
OpenEye OEToolkits 1.5.0CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+])C(=O)[O-])C

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InChI

InChI 1.03InChI=1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/p-1/t8-,11+,12-,14+/m0/s1

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InChIKey

InChI 1.03LDJWRKFRKCXUDO-RBQWDTSBSA-M

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SYSTEMATIC NAME

ACDLabs 10.04(2S,5R,6R)-6-({(6S)-6-[(ammonioacetyl)amino]-6-carboxylatohexanoyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
OpenEye OEToolkits 1.5.0(2S,5R,6R)-6-[[(6S)-6-(2-azaniumylethanoylamino)-7-oxido-7-oxo-heptanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

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PDB entries

Showing all 1 items

PDB-1pw1:
Non-Covalent Complex Of Streptomyces R61 DD-Peptidase With A Highly Specific Penicillin

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