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- ChemComp-SF0: [5-(5,6-dimethyl-1H-benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: SF0
NameName: [5-(5,6-dimethyl-1H-benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 1-{3-[3,14,19-tris(2-amino-2-oxoethyl)-8,13,18-tris(3-amino-3-oxopropyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23- ...Name: [5-(5,6-dimethyl-1H-benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 1-{3-[3,14,19-tris(2-amino-2-oxoethyl)-8,13,18-tris(3-amino-3-oxopropyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1~2,5~.1~7,10~.1~12,15~]tricosa-5(23),6,10,12(21),15,17(20)-hexaen-4-yl-kappa~4~N~20~,N~21~,N~22~,N~23~]propanamido}propan-2-yl hydrogenato phosphate]rhodium (non-preferred name)

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Chemical information

Composition
Formula: C62H89N13O14PRh / Number of atoms: 180 / Formula weight: 1374.328 / Formal charge: 0
Others

8d32

Type: non-polymer / PDB classification: HETAIN / Three letter code: SF0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8D32
History
Create componentJul 1, 2022
Initial releaseMay 10, 2023
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 12.01Cc1cc2ncn(c2cc1C)C1OC(CO)C(OP(=O)(O)OC(C)CNC(=O)CCC2(C)C(CC(N)=O)C3N4=C2C(C)=C2C(CCC(N)=O)C(C)(C)C5=CC6=N7C(=C(C)C=8C(CCC(N)=O)C(C)(CC(N)=O)C3(C)N=8[Rh]74N52)C(C)(CC(N)=O)C6CCC(N)=O)C1O
CACTVS 3.385C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2N=C1C(=C3[CH](CCC(N)=O)C(C)(C)C(=CC4=NC(=C(C)C5=N[C]2(C)[C](C)(CC(N)=O)[CH]5CCC(N)=O)[C](C)(CC(N)=O)[CH]4CCC(N)=O)[N]3[Rh])C)O[P](O)(=O)O[CH]6[CH](O)[CH](O[CH]6CO)n7cnc8cc(C)c(C)cc78
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Rh]89[N]5=C4C(=C1N8C(=CC2=[N]9C(=C7C)C(C2CCC(=O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C)C)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](CNC(=O)CC[C@]1(C)[C@H](CC(N)=O)[C@H]2N=C1C(=C3[C@@H](CCC(N)=O)C(C)(C)C(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[N@@]3[Rh])C)O[P](O)(=O)O[C@H]6[C@@H](O)[C@@H](O[C@H]6CO)n7cnc8cc(C)c(C)cc78
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C7=[N]6[Rh]89[N]5=C4C(=C1N8C(=CC2=[N]9C(=C7C)[C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C([C@@H]1CCC(=O)N)(C)C)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O

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InChI

InChI 1.06InChI=1S/C62H90N13O14P.Rh/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;/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);/q;+1/p-1/t31-,34-,35-,36-,37-,41+,52-,53-,56-,57-,59-,60+,61+,62+;/m1./s1

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InChIKey

InChI 1.06VWWNYPUYAVYGSM-SSEWGYSZSA-M

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PDB entries

Showing all 1 items

PDB-8d32:
Mycobacterium tuberculosis pduO-type ATP:cobalamin adenosyltransferase bound to 5-deoxyadenosylrhodibalamin and PPPi

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