Chemical Components in the PDB

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9QQ : Summary

Code

9QQ

One-letter code

X

Molecule name

6-hydroxybenzimidazolyl-norcobamide

Systematic names

Not Assigned

Formula

C59 H83 Co N13 O15 P

Formal charge

3

Molecular weight

1304.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=C2[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]3(C)[CH]4[CH](CC(N)=O)[C](C)(CCC(=O)NCCO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO)n6cnc7ccc(O)cc67)C8=[N+]4[Co]9([N]23)[N+]%10=C1[C](C)(CC(N)=O)[CH](CCC(N)=O)C%10=CC%11=[N+]9C(=C8C)[CH](CCC(N)=O)C%11(C)C
SMILES OpenEye OEToolkits 2.0.6 CC1=C2C(C(C3(N2[Co]45[N+]6=C(C(=C7[N+]4=C(C=C8[N+]5=C1C(C8CCC(=O)N)(C)CC(=O)N)C(C7CCC(=O)N)(C)C)C)C(C(C36)CC(=O)N)(C)CCC(=O)NCCOP(=O)(O)OC9C(OC(C9O)n1cnc2c1cc(cc2)O)CO)C)(C)CC(=O)N)CCC(=O)N
Canonical SMILES CACTVS 3.385 CC1=C2[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]3(C)[C@H]4[C@H](CC(N)=O)[C@@](C)(CCC(=O)NCCO[P](O)(=O)O[C@H]5[C@@H](O)[C@H](O[C@@H]5CO)n6cnc7ccc(O)cc67)C8=[N@@+]4[Co]9([N@]23)[N@+]%10=C1[C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C%10=CC%11=[N@@+]9C(=C8C)[C@@H](CCC(N)=O)C%11(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=C2[C@H]([C@]([C@]3(N2[Co]45[N+]6=C(C(=C7[N+]4=C(C=C8[N+]5=C1[C@@]([C@@H]8CCC(=O)N)(C)CC(=O)N)C([C@@H]7CCC(=O)N)(C)C)C)[C@]([C@H]([C@H]36)CC(=O)N)(C)CCC(=O)NCCOP(=O)(O)O[C@@H]9[C@H](O[C@@H]([C@@H]9O)n1cnc2c1cc(cc2)O)CO)C)(C)CC(=O)N)CCC(=O)N

IUPAC InChI

InChI=1S/C59H84N13O15P.Co/c1-28-47-32(11-15-41(61)76)55(3,4)39(69-47)23-36-31(10-14-40(60)75)57(6,24-44(64)79)52(68-36)29(2)48-33(12-16-42(62)77)58(7,25-45(65)80)59(8,71-48)53-34(22-43(63)78)56(5,51(28)70-53)18-17-46(81)66-19-20-85-88(83,84)87-50-38(26-73)86-54(49(50)82)72-27-67-35-13-9-30(74)21-37(35)72;/h9,13,21,23,27,31-34,38,49-50,53-54,73,82H,10-12,14-20,22,24-26H2,1-8H3,(H16,60,61,62,63,64,65,66,68,69,70,71,74,75,76,77,78,79,80,81,83,84);/q;+4/p-1/t31-,32-,33-,34+,38-,49-,50-,53-,54+,56-,57+,58+,59+;/m1./s1

IUPAC InChI key

AAUZIRDSHVCNMM-FZHFKLCOSA-M
9QQ

wwPDB Information

Atom count

172 (89 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-29

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned