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- ChemComp-OBV: 12,18-DIDECARBOXY-SIROHEME -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: OBV
NameName: 12,18-didecarboxy-siroheme

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Chemical information

Composition
Formula: C40H44FeN4O12 / Number of atoms: 101 / Formula weight: 828.642 / Formal charge: 2
Others

4un1

Type: non-polymer / PDB classification: HETAIN / Three letter code: OBV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UN1 / Ambiguous flag: Yes
History
Create componentMay 23, 2014
Other modificationMay 23, 2014
Initial releaseJun 11, 2014
Other modificationSep 4, 2019
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)CCC=1C=6[N+]3=C(C=1C)C=C8N5C(=CC7=[N+]4C(=Cc2c(c(c(n2[Fe]345)C=6)CCC(=O)O)C)C(CCC(=O)O)C7(C)CC(=O)O)C(CCC(=O)O)C8(C)CC(=O)O
CACTVS 3.385Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe]56N7C(=CC8=[N+]5C(=Cc1n26)[CH](CCC(O)=O)[C]8(C)CC(O)=O)[CH](CCC(O)=O)[C](C)(CC(O)=O)C7=C4)CCC(O)=O
OpenEye OEToolkits 1.7.6Cc1c2cc3[n+]4c(cc5n6c(cc7[n+]8c(cc(c1CCC(=O)O)n2[Fe]648)C(=C7C)CCC(=O)O)C(C5CCC(=O)O)(C)CC(=O)O)C(C3CCC(=O)O)(C)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe]56N7C(=CC8=[N+]5C(=Cc1n26)[C@H](CCC(O)=O)[C@]8(C)CC(O)=O)[C@H](CCC(O)=O)[C@](C)(CC(O)=O)C7=C4)CCC(O)=O
OpenEye OEToolkits 1.7.6Cc1c2cc3[n+]4c(cc5n6c(cc7[n+]8c(cc(c1CCC(=O)O)n2[Fe]648)C(=C7C)CCC(=O)O)[C@@]([C@H]5CCC(=O)O)(C)CC(=O)O)[C@@]([C@H]3CCC(=O)O)(C)CC(=O)O

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InChI

InChI 1.03InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24H,5-12,17-18H2,1-4H3,(H8,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56);/q;+4/p-2/t23-,24-,39-,40-;/m0./s1

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InChIKey

InChI 1.03IWKGTOOPBQHBLV-XOLYYWOLSA-L

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PDB entries

Showing all 1 items

PDB-4un1:
Sirohaem decarboxylase AhbA/B - an enzyme with structural homology to the Lrp/AsnC transcription factor family that is part of the alternative haem biosynthesis pathway.

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