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BioLiP

PDB CCD ID: T5H
Number of entries in BioLiP: 1
Chemical formula: C43 H55 N O11
InChI: InChI=1S/C43H55NO11/c1-49-36-19-17-27(21-37(36)50-2)16-18-35-29-13-10-14-31(22-29)53-25-33(45)34(46)26-54-41-38(51-3)23-30(24-39(41)52-4)40(28-11-6-5-7-12-28)42(47)44-20-9-8-15-32(44)43(48)55-35/h10,13-14,17,19,21-24,28,32-35,40,45-46H,5-9,11-12,15-16,18,20,25-26H2,1-4H3/t32-,33+,34-,35+,40-/m0/s1
InChIKey: PBDSFPLSNACCRE-SWQWFPQGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OC[C@H]([C@H](COc4c(cc(cc4OC)[C@@H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6)OC)O)O
CACTVS 3.385COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OC[C@H](O)[C@H](O)COc6cccc2c6)c(OC)c5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCC2c3cccc(c3)OCC(C(COc4c(cc(cc4OC)C(C(=O)N5CCCCC5C(=O)O2)C6CCCCC6)OC)O)O
CACTVS 3.385COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OC[CH](O)[CH](O)COc6cccc2c6)c(OC)c5)cc1OC
Name:2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-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).
  • 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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