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BioLiP

PDB CCD ID: FCE
Number of entries in BioLiP: 2
Chemical formula: C27 H42 Fe N9 O12
InChI: InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/t19-,20-,21-;/m0./s1
InChIKey: GGUNGDGGXMHBMJ-OCIDDWSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=O[Fe]2345O=C(N(O2)CCC[C@H]6C(=O)NC(CCCN(O3)C(=O4)C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCN1O5)C(=O)N6)C
CACTVS 3.370CC1=O|[Fe]2|345|O=C(C)[N@@](CCC[C@@H]6NC(=O)[C@H](CCC[N@@](O2)C(=O|3)C)NC(=O)[C@H](CCC[N@@]1O4)NC(=O)CNC(=O)CNC(=O)CNC6=O)O5
CACTVS 3.370CC1=O|[Fe]2|345|O=C(C)[N](CCC[CH]6NC(=O)[CH](CCC[N](O2)C(=O|3)C)NC(=O)[CH](CCC[N]1O4)NC(=O)CNC(=O)CNC(=O)CNC6=O)O5
OpenEye OEToolkits 1.7.6CC1=O[Fe]2345O=C(N(O2)CCCC6C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCCN1O3)C(=O)NC(CCCN(O4)C(=O5)C)C(=O)N6)C
ACDLabs 12.01O=C1NCC(=O)NCC(=O)NCC(=O)NC5C(=O)NC3C(=O)NC1CCCN6O[Fe]24(O=C(N(O2)CCC3)C)(O=C(N(O4)CCC5)C)O=C6C
Name:FERRICHROME
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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