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- ChemComp-3Y8: 3-[(1R,2S,3S,7S,11S,16S,17R,18R,19R)-2,7,12,18-tetrakis(2-hydroxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3Y8
NameName: 3-[(1R,2S,3S,7S,11S,16S,17R,18R,19R)-2,7,12,18-tetrakis(2-hydroxy-2-oxoethyl)-3,13-bis(3-hydroxy-3-oxopropyl)-1,2,5,7,11,17-hexamethyl-17-(3-oxidanyl-3-oxidanylidene-prop-1-enyl)- ...Name: 3-[(1R,2S,3S,7S,11S,16S,17R,18R,19R)-2,7,12,18-tetrakis(2-hydroxy-2-oxoethyl)-3,13-bis(3-hydroxy-3-oxopropyl)-1,2,5,7,11,17-hexamethyl-17-(3-oxidanyl-3-oxidanylidene-prop-1-enyl)-3,6,8,10,15,16,18,19,21,24-decahydrocorrin-8-yl]propanoic acid

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Chemical information

Composition
Formula: C45H60N4O16 / Number of atoms: 125 / Formula weight: 912.975 / Formal charge: 0
Others

4x7g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3Y8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X7G
History
Create componentDec 10, 2014
Initial releaseJan 20, 2016
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

CACTVS 3.385CC1=C2N[C](C)([CH]3N[CH](CC4=N[C](C)(CC5=N[CH]1[C](C)(CC(O)=O)[CH]5CCC(O)=O)C(=C4CCC(O)=O)CC(O)=O)[C](C)(C=CC(O)=O)[CH]3CC(O)=O)[C](C)(CC(O)=O)[CH]2CCC(O)=O
OpenEye OEToolkits 1.9.2CC1=C2C(C(C(N2)(C3C(C(C(N3)CC4=NC(CC5=NC1C(C5CCC(=O)O)(C)CC(=O)O)(C(=C4CCC(=O)O)CC(=O)O)C)(C)C=CC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385C\C1=C/2N[C@@](C)([C@@H]3N[C@@H](CC4=N[C@@](C)(CC5=N[C@H]1[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(=C4CCC(O)=O)CC(O)=O)[C@](C)(/C=C/C(O)=O)[C@H]3CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]/2CCC(O)=O
OpenEye OEToolkits 1.9.2CC1=C2[C@H]([C@]([C@@](N2)([C@H]3[C@@H]([C@@]([C@@H](N3)CC4=N[C@@](CC5=NC1[C@@](C5CCC(=O)O)(C)CC(=O)O)(C(=C4CCC(=O)O)CC(=O)O)C)(C)C=CC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C45H60N4O16/c1-21-38-24(9-12-32(54)55)43(4,20-37(64)65)45(6,49-38)40-26(16-35(60)61)41(2,14-13-33(56)57)29(47-40)17-27-22(7-10-30(50)51)25(15-34(58)59)44(5,48-27)18-28-23(8-11-31(52)53)42(3,19-36(62)63)39(21)46-28/h13-14,23-24,26,29,39-40,47,49H,7-12,15-20H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b14-13+,38-21-/t23-,24-,26+,29+,39-,40-,41-,42+,43+,44+,45+/m1/s1

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InChIKey

InChI 1.03DZSBRGWVIYKASI-BKOIVCMISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.23-[(1R,2S,3S,7S,11S,16S,17R,18R,19R)-2,7,12,18-tetrakis(2-hydroxy-2-oxoethyl)-3,13-bis(3-hydroxy-3-oxopropyl)-1,2,5,7,11,17-hexamethyl-17-(3-oxidanyl-3-oxidanylidene-prop-1-enyl)-3,6,8,10,15,16,18,19,21,24-decahydrocorrin-8-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-4x7g:
CobK precorrin-6A reductase

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