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- ChemComp-O6P: Doripenem -

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Basic information

EntryDatabase: PDB chemical components / ID: O6P
NameName: Doripenem
Synonyms: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-1-aza

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Chemical information

Composition
Formula: C15H24N4O6S2 / Number of atoms: 51 / Formula weight: 420.504 / Formal charge: 0
Others

6p9c

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: O6P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P9C
History
Create componentJun 12, 2019
Initial releaseAug 7, 2019
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01C2(C(SC1CC(CNS(N)(=O)=O)NC1)=C(C(O)=O)N3C2C(C3=O)C(C)O)C
CACTVS 3.385C[CH](O)[CH]1[CH]2[CH](C)C(=C(N2C1=O)C(O)=O)S[CH]3CN[CH](CN[S](N)(=O)=O)C3
OpenEye OEToolkits 2.0.7CC1C2C(C(=O)N2C(=C1SC3CC(NC3)CNS(=O)(=O)N)C(=O)O)C(C)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(O)=O)S[C@@H]3CN[C@H](CN[S](N)(=O)=O)C3
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CNS(=O)(=O)N)C(=O)O)[C@@H](C)O

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InChI

InChI 1.03InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1

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InChIKey

InChI 1.03AVAACINZEOAHHE-VFZPANTDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
OpenEye OEToolkits 2.0.7(4~{R},5~{S},6~{S})-4-methyl-6-[(1~{R})-1-oxidanylethyl]-7-oxidanylidene-3-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6p9c:
OXA-48 carbapanemase, doripenem complex

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