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BioLiP

PDB CCD ID: 07D
Number of entries in BioLiP: 169
Chemical formula: C55 H64 Mg N4 O6
InChI: InChI=1S/C55H65N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h17,19,21,25,27-29,51H,13-16,18,20,22-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b31-19+,32-21+,33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;/t51-;/m1./s1
InChIKey: ZBSZXIUSELHDGQ-POZHEDQMSA-M
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1c(C)c2C=C3N=C(C=C4[N]5[Mg]n2c1C=C6N=C7C(=C5C(=C4C)CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)[CH](C(=O)OC)C(=O)C7=C6C)C(=C3C(C)=O)C
CACTVS 3.385CCc1c(C)c2C=C3N=C(C=C4[N@]5[Mg]n2c1C=C6N=C7C(=C5C(=C4C)CCC(=O)OC\C=C(/C)CC\C=C(C)\CC/C=C(C)/CCC=C(C)C)[C@@H](C(=O)OC)C(=O)C7=C6C)C(=C3C(C)=O)C
OpenEye OEToolkits 2.0.7CCc1c(c2n3c1C=C4C(=C5C(=O)[C@@H](C6=C7C(=C(C8=CC9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(=C9C)C(=O)C)C)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=O)OC)C)C
OpenEye OEToolkits 2.0.7CCc1c(c2n3c1C=C4C(=C5C(=O)C(C6=C7C(=C(C8=CC9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(=C9C)C(=O)C)C)CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OC)C)C
Name:Trans-Geranyl BACTERIOCHLOROPHYLL A
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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