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- ChemComp-PQ2: 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: PQ2
NameName: 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,1
Synonyms: Precorrin-2

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Chemical information

Composition
Formula: C42H48N4O16 / Number of atoms: 110 / Formula weight: 864.848 / Formal charge: 0
Others

6p5y
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PQ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P5Y
History
Create componentJun 20, 2019
Modify aromatic flagJun 20, 2019
Initial releaseMar 4, 2020
Modify synonymsJun 5, 2020
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 12.01N3=C4C=C5C(C(C(=Cc1nc(c(CCC(O)=O)c1CC(O)=O)Cc2c(c(c(n2)C=C3C(C4(CC(=O)O)C)CCC(O)=O)CC(O)=O)CCC(O)=O)N5)(C)CC(O)=O)CCC(O)=O
CACTVS 3.385C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=CC3=NC(=Cc4[nH]c(Cc5[nH]c(C=C1N2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[CH](CCC(O)=O)[C]3(C)CC(O)=O
OpenEye OEToolkits 2.0.7CC1(C(C2=CC3=NC(=Cc4c(c(c([nH]4)Cc5c(c(c([nH]5)C=C1N2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)C(C3(C)CC(=O)O)CCC(=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)/C2=C/C3=N\C(=C/c4[nH]c(Cc5[nH]c(/C=C\1N2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O
OpenEye OEToolkits 2.0.7CC\1(C(/C/2=C/C3=N/C(=C\c4c(c(c([nH]4)Cc5c(c(c([nH]5)/C=C1\N2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/C(C3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C42H48N4O16/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/h14-16,23-24,43-44,46H,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-,30-16-,31-15-/t23?,24?,41-,42-/m0/s1

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InChIKey

InChI 1.03CSWLXNNNLVVXKD-ORDMNHKBSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
OpenEye OEToolkits 2.0.73-[(5~{Z},10~{Z},14~{Z})-3,8,13,17-tetrakis(2-hydroxy-2-oxoethyl)-7,12,18-tris(3-hydroxy-3-oxopropyl)-8,13-dimethyl-7,12,20,21,23,24-hexahydroporphyrin-2-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-6veb:
Precorrin-2-bound S128A S. typhimurium siroheme synthase

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