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- ChemComp-B1Z: Adenosylcobalamin -

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Basic information

EntryDatabase: PDB chemical components / ID: B1Z
NameName: Adenosylcobalamin / Synonyms: Cobamamide
Commentmedication*YM

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Chemical information

Composition
Formula: C72H101CoN18O17P / Number of atoms: 210 / Formula weight: 1580.59 / Formal charge: 0
Others

4gxy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B1Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GXY
History
Create componentSep 13, 2012
Other modificationSep 20, 2012
Create componentSep 28, 2012
Other modificationOct 9, 2012
Initial releaseOct 12, 2012
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

CACTVS 3.370C[CH]1CNC(=O)CC[C]2(C)[CH](CC(N)=O)[CH]3N|4=C2C(=C5N|6=C(C=C7N|8=C(C(=C9[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]3(C)[N]9[Co]|4|6|8(C[CH]%10O[CH]([CH](O)[CH]%10O)n%11cnc%12c(N)ncnc%11%12)|n%13cn([CH]%14O[CH](CO)[CH](O[P](O)(=O)O1)[CH]%14O)c%15cc(C)c(C)cc%13%15)C)[C](C)(CC(N)=O)[CH]7CCC(N)=O)C(C)(C)[CH]5CCC(N)=O)C
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N3C=[N]2[Co]456([N]7=C8C(=C9[N]4=C(C=C1[N]5=C(C(=C2N6C(C7C(C8(CCC(=O)NCC(OP(=O)(OC4C(OC3C4O)CO)O)C)C)CC(=O)N)(C(C2CCC(=O)N)(C)CC(=O)N)C)C)C(C1CCC(=O)N)(C)CC(=O)N)C(C9CCC(=O)N)(C)C)C)CC1C(C(C(O1)n1cnc2c1ncnc2N)O)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N|4=C2C(=C5N|6=C(C=C7N|8=C(C(=C9[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]3(C)[N@@]9[Co]|4|6|8(C[C@H]%10O[C@H]([C@H](O)[C@@H]%10O)n%11cnc%12c(N)ncnc%11%12)|n%13cn([C@H]%14O[C@H](CO)[C@@H](O[P](O)(=O)O1)[C@H]%14O)c%15cc(C)c(C)cc%13%15)C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O)C
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N3C=[N]2[Co]456([N]7=C8C(=C9[N]4=C(C=C1[N]5=C(C(=C2N6C(C7C(C8(CCC(=O)NCC(OP(=O)(OC4C(OC3C4O)CO)O)C)C)CC(=O)N)(C(C2CCC(=O)N)(C)CC(=O)N)C)C)C(C1CCC(=O)N)(C)CC(=O)N)C(C9CCC(=O)N)(C)C)C)CC1C(C(C(O1)n1cnc2c1ncnc2N)O)O

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InChI

InChI 1.03InChI=1S/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+1/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1

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InChIKey

InChI 1.03NAGDYSDXWHSJMC-OUCXYWSSSA-M

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