SEQ2FUN

BioLiP

PDB CCD ID: HEG
Number of entries in BioLiP: 4
Chemical formula: C34 H32 Mg N4 O4
InChI: InChI=1S/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKey: WRTULUUAJAPTAR-RGGAHWMASA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mg@]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
CACTVS 3.385Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Mg]56n2c1C=C7C(=C(C)C(=[N+]57)C=C8[N]6C(=C4)C(=C8C=C)C)C=C)CCC(O)=O
CACTVS 3.385Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N@@+]3[Mg]56n2c1C=C7C(=C(C)C(=[N@@+]57)C=C8[N@@]6C(=C4)C(=C8C=C)C)C=C)CCC(O)=O
OpenEye OEToolkits 2.0.7Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mg]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
Name:PROTOPORPHYRIN IX CONTAINING MG
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).