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BioLiP

PDB CCD ID: 08I
Number of entries in BioLiP: 4
Chemical formula: C55 H66 N4 O6
InChI: InChI=1S/C55H66N4O6/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/h17,19,21,25,27-29,51,56,58H,13-16,18,20,22-24,26H2,1-12H3/b31-19+,32-21+,33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t51-/m1/s1
InChIKey: HZSDVJXREXKBMW-FAWFAMGLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c\5/c6n/c(c\c1[nH]2)/C(=C6C(=O)[C@@H]5C(=O)OC)C)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)C(=C3C(=O)C)C)C
CACTVS 3.385CCc1c(C)c2[nH]c1cc3nc4c([CH](C(=O)OC)C(=O)c4c3C)c5[nH]c(cc6nc(c2)c(C(C)=O)c6C)c(C)c5CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
OpenEye OEToolkits 2.0.7CCc1c(c2cc3nc(cc4c(c(c([nH]4)c5c6nc(cc1[nH]2)C(=C6C(=O)C5C(=O)OC)C)CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C(=C3C(=O)C)C)C
CACTVS 3.385CCc1c(C)c2[nH]c1cc3nc4c([C@@H](C(=O)OC)C(=O)c4c3C)c5[nH]c(cc6nc(c2)c(C(C)=O)c6C)c(C)c5CCC(=O)OC\C=C(/C)CC\C=C(C)\CC\C=C(/C)CCC=C(C)C
Name:Trans-Geranyl BACTERIOPHEOPHYTIN 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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