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MP1 : Summary

Code

MP1

One-letter code

X

Molecule name

N-METHYLMESOPORPHYRIN CONTAINING COPPER

Systematic names

Not Assigned

Formula

C35 H39 Cu N4 O4

Formal charge

0

Molecular weight

643.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC1=C(C)C2=Cc3n(C)c(C=C4N=C(C=C5[N]([Cu])C(=CC1=N2)C(=C5CCC(O)=O)C)C(=C4C)CCC(O)=O)c(C)c3CC
SMILES OpenEye OEToolkits 2.0.7 CCC1=C(C2=CC3=C(C(=C4[N]3([Cu]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)CC)C
Canonical SMILES CACTVS 3.385 CCC1=C(C)C2=Cc3n(C)c(C=C4N=C(C=C5[N@]([Cu])C(=CC1=N2)C(=C5CCC(O)=O)C)C(=C4C)CCC(O)=O)c(C)c3CC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC1=C(C2=CC3=C(C(=C4[N@]3([Cu]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)CC)C

IUPAC InChI

InChI=1S/C35H40N4O4.Cu/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28;/h14-17H,8-13H2,1-7H3,(H3,36,37,38,40,41,42,43);/q;+1/p-1/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-;

IUPAC InChI key

CTVHSHALRXJQNK-ZHZUXMKXSA-M
MP1

wwPDB Information

Atom count

83 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-09-07

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned