SEQ2FUN

BioLiP

PDB CCD ID: AD4
Number of entries in BioLiP: 1
Chemical formula: C47 H75 N O14
InChI: InChI=1S/C47H75NO14/c1-11-13-14-20-23-27-35(51)58-39-37-36(31(4)38(39)59-41(52)30(3)12-2)40-47(56,46(10,55)42(53)60-40)33(29-45(37,9)61-32(5)49)57-34(50)26-24-21-18-16-15-17-19-22-25-28-48-43(54)62-44(6,7)8/h12,33,37-40,55-56H,11,13-29H2,1-10H3,(H,48,54)/b30-12-/t33-,37+,38-,39-,40-,45-,46+,47+/m0/s1
InChIKey: IBTNJSDBPZIGKM-GGGDSPQJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)C
CACTVS 3.341CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)C
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)(C(C(=O)O3)(C)O)O
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)([C@](C(=O)O3)(C)O)O
ACDLabs 10.04O=C(OC(C)(C)C)NCCCCCCCCCCCC(=O)OC2CC(OC(=O)C)(C1C(=C(C(OC(=O)\C(=C/C)C)C1OC(=O)CCCCCCC)C)C3OC(=O)C(O)(C)C23O)C
Name:(3S,3AR,4S,6S,6AR,7S,8S,9BS)-6-(ACETYLOXY)-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-8-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-7-(OCTANOYLOXY)-2-OXO-2,3,3A,4,5,6,6A,7,8,9B-DECAHYDROAZULENO[4,5-B]FURAN-4-YL 12-[(TERT-BUTOXYCARBONYL)AMINO]DODECANOATE;
((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL)
ZINC: ZINC000150341956
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).