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BioLiP

PDB CCD ID: A1LZM
Number of entries in BioLiP: 175
Chemical formula: C55 H70 Mg N4 O6
InChI: InChI=1S/C55H71N4O6.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;/h13,19,25,27-30,32,34-35,40,51H,14-18,20-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b31-19+,33-25+,39-13+;/t32-,34?,35?,40?,51-;/m1./s1
InChIKey: CEXNNVAXOSZTBM-NEIICFFNSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C/C=C/1\C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CC/C=C(\C)/CCCC(C)C)C)C)C(=O)C)C
CACTVS 3.385COC(=O)[CH]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC=C(C)CCCC(C)C)[CH](C)C4=CC
OpenEye OEToolkits 2.0.7CC=C1C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)C)C)C(=O)C)C
CACTVS 3.385COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N@@]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[C@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CC\C=C(/C)CCCC(C)C)[C@@H](C)\C4=C/C
Name:Trans-Geranyl Bacteriochlorophyll B
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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