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BioLiP

PDB CCD ID: RQ0
Number of entries in BioLiP: 5
Chemical formula: C58 H85 N O3
InChI: InChI=1S/C58H85NO3/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)56(60)55(59)58(62-13)57(54)61/h20-21,23,25,27,29,31,33,35-39,41H,14-19,22,24,26,28,30,32,34,40,42,59H2,1-13H3/b36-20+,38-21+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+
InChIKey: WXESXKLCRFKYIR-NBYUNPNPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(C(=O)C(=C(C1=O)N)OC)C/C=C(\C)/CC/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
OpenEye OEToolkits 2.0.7CC1=C(C(=O)C(=C(C1=O)N)OC)CC=C(C)CCC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
CACTVS 3.385COC1=C(N)C(=O)C(=C(CC=C(C)CCC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O)C
CACTVS 3.385COC1=C(N)C(=O)C(=C(C/C=C(C)/CC/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/CC\C=C(C)\CC/C=C(C)/CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C)C1=O)C
Name:2-azanyl-5-[(2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,8,10,12,14,18,22,26,30,34,38-dodecaenyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione
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)(download the PDF file).
  • 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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