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BioLiP

PDB CCD ID: 7HE
Number of entries in BioLiP: 2
Chemical formula: C32 H30 Fe N4 O2
InChI: InChI=1S/C32H30N4O2.Fe/c1-8-21-18(5)26-12-24-16(3)17(4)25(33-24)13-31-23(10-11-32(37)38)20(7)28(36-31)15-30-22(9-2)19(6)27(35-30)14-29(21)34-26;/h8-9,12-15H,1-2,10-11H2,3-7H3,(H,37,38);/q-4;+4/b24-12-,25-13-,26-12-,27-14-,28-15-,29-14-,30-15-,31-13-;
InChIKey: NDBAFPNZLVVOKH-DMXNWQPRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5Cc1c(c2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[Fe@]3(N45)N8C(=C7)C(=C(C8=C2)CCC(=O)O)C)C=C)C)C=C)C)C
CACTVS 3.385Cc1c(C)c2C=C3[N@@]4C(=Cc5n6c(C=C7[N@@]8C(=Cc1n2[Fe@]468)C(=C7C=C)C)c(C)c5C=C)C(=C3CCC(O)=O)C
ACDLabs 12.01O=C(O)CCC1=C(C2=Cc5c(\C=C)c(c6C=C8C(\C=C)=C(C7=Cc4c(c(c3C=C1N2[Fe](n34)(n56)N78)C)C)C)C)C
CACTVS 3.385Cc1c(C)c2C=C3[N]4C(=Cc5n6c(C=C7[N]8C(=Cc1n2[Fe]468)C(=C7C=C)C)c(C)c5C=C)C(=C3CCC(O)=O)C
OpenEye OEToolkits 1.7.5Cc1c(c2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[Fe]3(N45)N8C(=C7)C(=C(C8=C2)CCC(=O)O)C)C=C)C)C=C)C)C
Name:7-METHYL-7-DEPROPIONATEHEMIN
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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