Chemical Components in the PDB

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PMR : Summary

Code

PMR

One-letter code

X

Molecule name

Protochlorophyllide

Systematic names

Not Assigned

Formula

C35 H32 Mg N4 O5

Formal charge

2

Molecular weight

612.957 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.341 CCC1=C(C)C2=[N+]3C1=Cc4n5c6C(=C7C(=C(C)C8=[N+]7[Mg]35N9C(=C8)C(=C(C=C)C9=C2)C)CCC(O)=O)[CH](C(=O)OC)C(=O)c6c4C
SMILES OpenEye OEToolkits 1.5.0 CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(=C9CCC(=O)O)C)C(C(=O)c8c7C)C(=O)OC)C)C=C)C
Canonical SMILES CACTVS 3.341 CCC1=C(C)C2=[N+]3C1=Cc4n5c6C(=C7C(=C(C)C8=[N+]7[Mg]35N9C(=C8)C(=C(C=C)C9=C2)C)CCC(O)=O)[C@@H](C(=O)OC)C(=O)c6c4C
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(=C9CCC(=O)O)C)[C@H](C(=O)c8c7C)C(=O)OC)C)C=C)C

IUPAC InChI

InChI=1/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+4/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1/fC35H32N4O5.Mg/h40H;/q-2;m/rC35H32MgN4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(41)42)32-30-31(35(44)45-7)34(43)29-18(6)25-14-27-20(9-2)16(4)23-13-26(19)37(22)36(38(23)27,39(24)32)40(25)33(29)30/h8,12-14,31H,1,9-11H2,2-7H3,(H,41,42)/q+2/t31-/m1/s1/f/h41H

IUPAC InChI key

ZHFORNQMLKGQNN-DEOLMCFKDB
PMR

wwPDB Information

Atom count

77 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-04-24

Last modified at

2010-04-16

Status

Released

Obsoleted

Not Assigned