Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

HDM : Summary

Code

HDM

One-letter code

X

Molecule name

DIMETHYL PROPIONATE ESTER HEME

Systematic names

ProgramVersionName
ACDLabs 10.04 [dimethyl 3,3'-(7,12-diethenyl-3,8,13,17-tetramethyl-22,24-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoatato(4-)]iron

Formula

C36 H36 Fe N4 O4

Formal charge

0

Molecular weight

644.54 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)CCc4c(c2C=C8C(=C(\C=C)C7=Cc6c(c(c5C=C1C(=C(C=3N1[Fe](n2c4C=3)(n56)N78)CCC(=O)OC)C)\C=C)C)C)C
SMILES CACTVS 3.341 COC(=O)CCc1c(C)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe]468)C(=C7C)CCC(=O)OC)c(C=C)c5C)C(=C3C)C=C
SMILES OpenEye OEToolkits 1.5.0 Cc1c2n3c(c1CCC(=O)OC)C=C4C(=C(C5=Cc6c(c(c7n6[Fe]3(N54)N8C(=C2)C(=C(C8=C7)C=C)C)C)C=C)C)CCC(=O)OC
Canonical SMILES CACTVS 3.341 COC(=O)CCc1c(C)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe@@]468)C(=C7C)CCC(=O)OC)c(C=C)c5C)C(=C3C)C=C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2n3c(c1CCC(=O)OC)C=C4C(=C(C5=Cc6c(c(c7n6[Fe]3(N54)N8C(=C2)C(=C(C8=C7)C=C)C)C)C=C)C)CCC(=O)OC

IUPAC InChI

InChI=1S/C36H36N4O4.Fe/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-4;+4/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-;

IUPAC InChI key

BKKVXUGDBLTOLY-YPFLCKFZSA-N
HDM

wwPDB Information

Atom count

81 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-09-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned