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- ChemComp-IP1: ISOPENICILLIN N -

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Basic information

EntryDatabase: PDB chemical components / ID: IP1
NameName: isopenicillin N

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Chemical information

Composition
Formula: C14H21N3O6S / Number of atoms: 45 / Formula weight: 359.398 / Formal charge: 0
Others

1qje

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IP1 / Model coordinates PDB-ID: 1QJE
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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 10.04O=C(O)C1N2C(=O)C(NC(=O)CCCC(C(=O)O)N)C2SC1(C)C
CACTVS 3.341CC1(C)S[CH]2[CH](NC(=O)CCC[CH](N)C(O)=O)C(=O)N2[CH]1C(O)=O
OpenEye OEToolkits 1.5.0CC1(C(N2C(S1)C(C2=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)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)CCC[C@@H](C(=O)O)N)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1

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InChIKey

InChI 1.03MIFYHUACUWQUKT-GTQWGBSQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,5R,6R)-6-{[(5S)-5-amino-5-carboxypentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OpenEye OEToolkits 1.5.0(2S,5R,6R)-6-[[(5S)-5-amino-6-hydroxy-6-oxo-hexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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PDB entries

Showing all 5 items

PDB-1qje:
Isopenicillin N synthase from Aspergillus nidulans (IP1 - Fe complex)

PDB-6y0p:
isopenicillin N synthase in complex with IPN and Fe using FT-SSX methods

PDB-6zao:
Isopenicillin N synthase structure in complex with Fe and IPN exposed to dioxygen.

PDB-6zaq:
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and IPN after dioxygen exposure

PDB-8p46:
IPNS variant N252D in complex with Fe and IPN after O2 exposure

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