SEQ2FUN

BioLiP

PDB CCD ID: A1AZI
Number of entries in BioLiP: 3
Chemical formula: C41 H51 N3 O11
InChI: InChI=1S/C41H51N3O11/c1-25-17-19-43-31(20-25)37(47)42-26(2)39(49)54-24-41(3,4)36(46)38(48)44-18-8-7-12-30(44)40(50)55-32(28-10-9-11-29(22-28)53-23-35(43)45)15-13-27-14-16-33(51-5)34(21-27)52-6/h9-11,14,16,21-22,26,30-32H,1,7-8,12-13,15,17-20,23-24H2,2-6H3,(H,42,47)/t26-,30-,31+,32+/m0/s1
InChIKey: UQCBSRDSMCVZQE-HOXVFRLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(=O)OCC(C(=O)C(=O)N2CCCCC2C(=O)OC(c3cccc(c3)OCC(=O)N4CCC(=C)CC4C(=O)N1)CCc5ccc(c(c5)OC)OC)(C)C
CACTVS 3.385COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)C(C)(C)COC(=O)[C@H](C)NC(=O)[C@H]4CC(=C)CCN4C(=O)COc5cccc2c5)cc1OC
CACTVS 3.385COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)C(=O)C(C)(C)COC(=O)[CH](C)NC(=O)[CH]4CC(=C)CCN4C(=O)COc5cccc2c5)cc1OC
ACDLabs 12.01COc1ccc(cc1OC)CCC1OC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)COC(=O)C(C)NC(=O)C2CC(=C)CCN2C(=O)COc2cc1ccc2
OpenEye OEToolkits 2.0.7C[C@H]1C(=O)OCC(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](c3cccc(c3)OCC(=O)N4CCC(=C)C[C@@H]4C(=O)N1)CCc5ccc(c(c5)OC)OC)(C)C
Name:(5S,14R,16aS,21R,28S,30aR)-14-[2-(3,4-dimethoxyphenyl)ethyl]-24,24,28-trimethyl-2-methylidene-1,3,4,17,18,19,20,24,25,28,29,30a-dodecahydro-2H,14H-9,13-(metheno)dipyrido[1,2-d:1',2'-o][1,10,18,4,7,15]trioxatriazacyclotetracosine-6,16,22,23,27,30(7H,16aH)-hexone
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).