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BioLiP

PDB CCD ID: A1AD6
Number of entries in BioLiP: 1
Chemical formula: C40 H43 N3 O6
InChI: InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
InChIKey: APSUXPSYBJVPPS-YAUKWVCOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)c6[nH]c7[C@@H]8Oc9c(O)ccc%10C[C@H]%11N(CC[C@@]8(c9%10)[C@@]%11(O)Cc7c6C[C@@]35O)CC%12CC%12)CC%13CC%13
ACDLabs 12.01OC12Cc3c4CC5(O)C6Cc7ccc(O)c8OC(c4[NH]c3C3Oc4c9c(CC1N(CC1CC1)CCC932)ccc4O)C5(CCN6CC1CC1)c87
OpenEye OEToolkits 2.0.7c1cc(c2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)c7c(c8c([nH]7)C9C12CCN(C(C1(C8)O)Cc1c2c(c(cc1)O)O9)CC1CC1)C5)O)O
OpenEye OEToolkits 2.0.7c1cc(c2c3c1C[C@@H]4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)c7c(c8c([nH]7)[C@H]9[C@@]12CCN([C@@H]([C@@]1(C8)O)Cc1c2c(c(cc1)O)O9)CC1CC1)C5)O)O
CACTVS 3.385Oc1ccc2C[CH]3N(CC[C]45[CH](Oc1c24)c6[nH]c7[CH]8Oc9c(O)ccc%10C[CH]%11N(CC[C]8(c9%10)[C]%11(O)Cc7c6C[C]35O)CC%12CC%12)CC%13CC%13
Name:(4bS,8R,8aS,10aS,11R,14aS,19aR,20bR)-7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,20,20b-dodecahydro-19aH-4,8:11,15-dimethanobis[1]benzofuro[2,3-a:3',2'-i]dipyrido[4,3-b:3',4'-h]carbazole-1,8a,10a,18-tetrol
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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