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- ChemComp-SH0: 3,3',3'',3'''-[(1R,2S,3S,4S,7S,8S,11S,12S,13S,16S,19S)-3,8,13,17-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SH0
NameName: 3,3',3'',3'''-[(1R,2S,3S,4S,7S,8S,11S,12S,13S,16S,19S)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-1,2,3,4,7,8,11,12,13,16,19,20,22,24-tetradecahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate
Synonyms: Sirohydrochlorin

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Chemical information

Composition
Formula: C42H52N4O16 / Number of atoms: 114 / Formula weight: 868.879 / Formal charge: 0
Others

2v4j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SH0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2V4J
History
Create componentJul 9, 2014
Initial releaseJul 16, 2014
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)CCC1=C(C2=NC1CC5N=C(C=C4NC(=CC3NC(=C2)C(C)(C3CCC(=O)O)CC(=O)O)C(CC(=O)O)(C)C4CCC(=O)O)C(CC(=O)O)C5CCC(=O)O)CC(=O)O
CACTVS 3.385C[C]1(CC(O)=O)[CH](CCC(O)=O)[CH]2NC1=CC3=N[CH](C[CH]4N=C(C=C5NC(=C2)[C](C)(CC(O)=O)[CH]5CCC(O)=O)[CH](CC(O)=O)[CH]4CCC(O)=O)C(=C3CC(O)=O)CCC(O)=O
OpenEye OEToolkits 1.7.6CC1(C(C2C=C3C(C(C(=CC4=NC(CC5C(=C(C(=N5)C=C1N2)CC(=O)O)CCC(=O)O)C(C4CC(=O)O)CCC(=O)O)N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@]/1(CC(O)=O)[C@H](CCC(O)=O)[C@@H]\2NC/1=C/C3=N[C@@H](C[C@H]4N=C(/C=C/5NC(=C\2)\[C@@](C)(CC(O)=O)[C@@H]/5CCC(O)=O)[C@@H](CC(O)=O)[C@@H]4CCC(O)=O)C(=C3CC(O)=O)CCC(O)=O
OpenEye OEToolkits 1.7.6C[C@@]\1([C@@H](C2/C=C\3/[C@@]([C@@H](/C(=C/C4=N[C@H](C[C@H]5C(=C(C(=N5)/C=C1\N2)CC(=O)O)CCC(=O)O)[C@H]([C@@H]4CC(=O)O)CCC(=O)O)/N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C42H52N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,19,21,23-26,30,45-46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t19-,21-,23+,24+,25+,26-,30+,41-,42-/m0/s1

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InChIKey

InChI 1.03PTDGOSZHGZMQAZ-IIRIWOCESA-N

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SYSTEMATIC NAME

ACDLabs 12.013,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,12S,13S,19S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,8,11,12,13,19,20-decahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
OpenEye OEToolkits 1.7.63-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-3,8,13,17-tetrakis(2-hydroxy-2-oxoethyl)-7,12,18-tris(3-hydroxy-3-oxopropyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-2v4j:
THE CRYSTAL STRUCTURE OF Desulfovibrio vulgaris DISSIMILATORY SULFITE REDUCTASE BOUND TO DsrC PROVIDES NOVEL INSIGHTS INTO THE MECHANISM OF SULFATE RESPIRATION

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