Chemical Components in the PDB

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9CO : Summary

Code

9CO

One-letter code

X

Molecule name

[CoBr(appy)-Biot]Br

Systematic names

Not Assigned

Formula

C39 H40 Co N8 O4 S

Formal charge

0

Molecular weight

775.784 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O.[Co].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCO[C](c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6)c7ccccn7
SMILES OpenEye OEToolkits 2.0.6 C1C2C(C(S1)CCCCC(=O)NCCCOC34C5=[N]6C(=CC=C5)C7=[N]([Co]68([N]9=CC=CC=C9C1=CC=CC3=[N]81)([N]1=CC=CC=C41)[O])C=CC=C7)NC(=O)N2
Canonical SMILES CACTVS 3.385 O.[Co].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCO[C@@](c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6)c7ccccn7
Canonical SMILES OpenEye OEToolkits 2.0.6 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCO[C@]34C5=[N]6C(=CC=C5)C7=[N]([Co]68([N]9=CC=CC=C9C1=CC=CC3=[N]81)([N]1=CC=CC=C41)[O])C=CC=C7)NC(=O)N2

IUPAC InChI

InChI=1S/C39H40N8O3S.Co.H2O/c48-36(20-2-1-16-32-37-31(26-51-32)46-38(49)47-37)43-24-11-25-50-39(33-17-5-8-23-42-33,34-18-9-14-29(44-34)27-12-3-6-21-40-27)35-19-10-15-30(45-35)28-13-4-7-22-41-28;;/h3-10,12-15,17-19,21-23,31-32,37H,1-2,11,16,20,24-26H2,(H,43,48)(H2,46,47,49);;1H2/q;+1;/p-1/t31-,32-,37-;;/m0../s1

IUPAC InChI key

NCFCRPQXVBNPES-LKZHLUJJSA-M
9CO

wwPDB Information

Atom count

93 (53 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-21

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned