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BioLiP

PDB CCD ID: BPB
Number of entries in BioLiP: 183
Chemical formula: C55 H74 N4 O6
InChI: InChI=1S/C55H74N4O6/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/h13,25,27-32,34-35,40,51,57,59H,14-24,26H2,1-12H3/b33-25+,39-13+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31-,32-,34-,35+,40+,51-/m1/s1
InChIKey: SFKCKJXMIAKQMY-GTTFDWDMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COC(=O)[CH]1C(=O)c2c(C)c3[nH]c2c1c4nc(cc5[nH]c(cc6nc(c3)C(=CC)[CH]6C)c(C(C)=O)c5C)[CH](C)[CH]4CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C
CACTVS 3.370COC(=O)[C@H]1C(=O)c2c(C)c3[nH]c2c1c4nc(cc5[nH]c(cc6nc(c3)C(=C/C)/[C@H]6C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
ACDLabs 12.01O=C(OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)CCC6c4nc(cc1c(c(C(=O)C)c(n1)cc5nc(cc3c(c2C(=O)C(c4c2n3)C(=O)OC)C)/C(=C/C)C5C)C)C6C
OpenEye OEToolkits 1.7.6CC=C1c2cc3c(c4c([nH]3)c(c5nc(cc6c(c(c([nH]6)cc(n2)C1C)C(=O)C)C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(C4=O)C(=O)OC)C
OpenEye OEToolkits 1.7.6C/C=C\1/c2/cc\3/c(c4c([nH]3)c(c5n/c(c\c6c(c(c([nH]6)/cc(\n2)/C1C)C(=O)C)C)/C(C5CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C)C(C4=O)C(=O)OC)C
Name:BACTERIOPHEOPHYTIN 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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