Chemical Components in the PDB

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P8X : Summary

Code

P8X

One-letter code

X

Molecule name

DESMETHYL-HBA

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 3-[(1R,2S,3S,4Z,7S,8S,9Z,15R,17R,18R,19R)-2,7,18-tris(2-hydroxy-2-oxoethyl)-8,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,7,12,12,15,17-heptamethyl-3,8,15,18,19,21-hexahydrocorrin-3-yl]propanoic acid

Formula

C44 H58 N4 O14

Formal charge

0

Molecular weight

866.95 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 C[CH]1C2=C(CCC(O)=O)C(C)(C)C(=N2)C=C3N=C(C=C4N[C](C)([CH]5N=C1[C](C)(CCC(O)=O)[CH]5CC(O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)=O)[C](C)(CC(O)=O)[CH]3CCC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1C2=C(C(C(=N2)C=C3C(C(C(=N3)C=C4C(C(C(N4)(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O
Canonical SMILES CACTVS 3.370 C[C@@H]1C2=C(CCC(O)=O)C(C)(C)C(=N2)/C=C/3N=C(/C=C/4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=O)[C@H]5CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]/4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]/3CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1C2=C(C(C(=N2)/C=C\3/[C@H]([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O

IUPAC InChI

InChI=1S/C44H58N4O14/c1-21-37-24(10-13-32(53)54)40(2,3)28(46-37)17-26-22(8-11-30(49)50)42(5,19-35(59)60)29(45-26)18-27-23(9-12-31(51)52)43(6,20-36(61)62)44(7,48-27)39-25(16-34(57)58)41(4,38(21)47-39)15-14-33(55)56/h17-18,21-23,25,39,48H,8-16,19-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b26-17-,27-18-/t21-,22-,23-,25+,39-,41-,42+,43+,44+/m1/s1

IUPAC InChI key

LIJKCTVSMYEQAC-IBWMGOEXSA-N
P8X

wwPDB Information

Atom count

120 (62 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-15

Last modified at

2012-09-14

Status

Released

Obsoleted

Not Assigned