Chemical Components in the PDB

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CLN : Summary

Code

CLN

One-letter code

X

Molecule name

SULFUR SUBSTITUTED PROTOPORPHYRIN IX

Systematic names

Not Assigned

Formula

C34 H32 Fe N4 O4 S

Formal charge

0

Molecular weight

648.552 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.341 CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N7=C(C=c8n5c(=CC1=N2|6)c(C)c8C=C)[C]9(C)SC=C[CH]9C7=Cc4c(C)c3CCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C9(C(C7=C2)C=CS9)C)C)CCC(=O)O
Canonical SMILES CACTVS 3.341 CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N7=C(C=c8n5c(=CC1=N2|6)c(C)c8C=C)[C@]9(C)SC=C[C@@H]9C7=Cc4c(C)c3CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)[C@]9(C(C7=C2)C=CS9)C)C)CCC(=O)O

IUPAC InChI

InChI=1/C34H34N4O4S.Fe/c1-6-20-17(2)24-13-25-18(3)21(7-9-32(39)40)27(35-25)15-28-22(8-10-33(41)42)19(4)26(36-28)14-30-23-11-12-43-34(23,5)31(38-30)16-29(20)37-24;/h6,11-16,23H,1,7-10H2,2-5H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t23-,34-;/m1./s1/fC34H32N4O4S.Fe/h39,41H;/q-2;m/b24-13-,25-13-,26-14-,27-15-,28-15-,29-16-,30-14-,31-16-;/rC34H32FeN4O4S/c1-6-20-17(2)24-13-25-18(3)21(7-9-32(40)41)27-15-28-22(8-10-33(42)43)19(4)26-14-30-23-11-12-44-34(23,5)31-16-29(20)38(24)35(36(25)27,37(26)28)39(30)31/h6,11-16,23H,1,7-10H2,2-5H3,(H,40,41)(H,42,43)/t23-,34-/m1/s1/f/h40,42H

IUPAC InChI key

XAZJCRKXDLHNIU-GLZGJVGADZ
CLN

wwPDB Information

Atom count

76 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2008-10-14

Status

Released

Obsoleted

Not Assigned