SEQ2FUN

BioLiP

PDB CCD ID: HDM
Number of entries in BioLiP: 1
Chemical formula: C36 H36 Fe N4 O4
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-;
InChIKey: BKKVXUGDBLTOLY-YPFLCKFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c2n3c(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
CACTVS 3.341COC(=O)CCc1c(C)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe]468)C(=C7C)CCC(=O)OC)c(C=C)c5C)C(=C3C)C=C
CACTVS 3.341COC(=O)CCc1c(C)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe@@]468)C(=C7C)CCC(=O)OC)c(C=C)c5C)C(=C3C)C=C
ACDLabs 10.04O=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
Name:DIMETHYL PROPIONATE ESTER HEME
DrugBank: DB04009
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).