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- ChemComp-ISW: {3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporp... -

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Basic information

EntryDatabase: PDB chemical components / ID: ISW
NameName: {3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron
Synonyms: Isoporphyrin containing Fe

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Chemical information

Composition
Formula: C34H34FeN4O4 / Number of atoms: 77 / Formula weight: 618.503 / Formal charge: 0
Others

3q4e
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ISW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3Q4E
History
Create componentJun 2, 2011
Modify descriptorJun 4, 2011
Initial releaseSep 4, 2013
Modify synonymsMar 1, 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

ACDLabs 12.01O=C(O)CCC3=C(C4=Cc1n6c(c(c1\C=C)C)CC2N5=C(C(=C2\C=C)C)C=C7C(=C(C8=CC3=N4[Fe]56N78)CCC(=O)O)C)C
CACTVS 3.370CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)[CH]6Cc8n5c(C=C13)c(C=C)c8C)C
OpenEye OEToolkits 1.7.2Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7C2)C=C)C)CCC(=O)O)C

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SMILES CANONICAL

CACTVS 3.370CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)[C@@H]6Cc8n5c(C=C13)c(C=C)c8C)C
OpenEye OEToolkits 1.7.2Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe@@]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7C2)C=C)C)CCC(=O)O)C

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InChI

InChI 1.03InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13,15-16,29H,1-2,9-12,14H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t29-;/m0./s1

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InChIKey

InChI 1.03QSWMAEGFLATCMU-JMAPEOGHSA-L

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PDB entries

Showing all 4 items

PDB-4fas:
Complex crystal structure of hydroxylamine oxidoreductase and NE1300 from Nitrosomonas europaea

PDB-6m0p:
Hydroxylamine oxidoreductase in complex with juglone

PDB-6m0q:
Hydroxylamine oxidoreductase from Nitrosomonas europaea

PDB-7zdf:
IF(heme/confined) conformation of CydDC in AMP-PNP(CydD) bound state (Dataset-4)

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