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- ChemComp-QP2: (4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrr... -

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Basic information

EntryDatabase: PDB chemical components / ID: QP2
NameName: (4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
Synonyms: hydrolyzed doripenem

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Chemical information

Composition
Formula: C16H28N4O7S / Number of atoms: 56 / Formula weight: 420.481 / Formal charge: 0
Others

6zrg

Type: non-polymer / PDB classification: HETAIN / Three letter code: QP2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZRG
History
Create componentJul 14, 2020
Modify synonymsMar 1, 2021
Other modificationMar 3, 2021
Create componentJul 16, 2021
Initial releaseJul 21, 2021
Other modificationJul 27, 2021
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

CACTVS 3.385C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](CNC(N)(O)O)C2)[CH]1C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC1C(NC(=C1SC2CC(NC2)CNC(N)(O)O)C(=O)O)C(C(C)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2CN[C@H](CNC(N)(O)O)C2)[C@@H]1C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)CNC(N)(O)O)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H28N4O7S/c1-6-11(10(7(2)21)14(22)23)20-12(15(24)25)13(6)28-9-3-8(18-5-9)4-19-16(17,26)27/h6-11,18-21,26-27H,3-5,17H2,1-2H3,(H,22,23)(H,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1

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InChIKey

InChI 1.03VAWRCDOEVLBCMW-VFZPANTDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
OpenEye OEToolkits 2.0.7(2~{S},3~{R})-4-[(3~{S},5~{S})-5-[[[azanyl-bis(oxidanyl)methyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6zrg:
Crystal structure of OXA-10loop48 in complex with hydrolyzed doripenem

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