SEQ2FUN

BioLiP

PDB CCD ID: Y6Z
Number of entries in BioLiP: 1
Chemical formula: C37 H57 N O10
InChI: InChI=1S/C37H57NO10/c1-22-11-7-5-6-8-13-28(39)25(4)31-19-15-24(3)37(46,48-31)34(43)35(44)38-20-10-9-12-27(38)36(45)47-30(18-14-22)23(2)21-26-16-17-29(40)33(42)32(26)41/h7-8,11,13,22-27,29-33,40-42,46H,5-6,9-10,12,14-21H2,1-4H3/b11-7+,13-8+/t22-,23+,24+,25-,26-,27-,29+,30-,31-,32-,33-,37+/m0/s1
InChIKey: PSAJCYLXNSDJCJ-FALYXAMCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CC[CH](OC(=O)[CH]2CCCCN2C(=O)C(=O)[C]3(O)O[CH](CC[CH]3C)[CH](C)C(=O)C=CCCC=C1)[CH](C)C[CH]4CC[CH](O)[CH](O)[CH]4O
CACTVS 3.385C[C@@H]/1CC[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)[C@@H](C)C(=O)/C=C/CC\C=C/1)[C@H](C)C[C@@H]4CC[C@@H](O)[C@H](O)[C@H]4O
OpenEye OEToolkits 2.0.7C[C@@H]\1CC[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3([C@@H](CC[C@H](O3)[C@H](C(=O)/C=C/CC/C=C1)C)C)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H]([C@H]4O)O)O
OpenEye OEToolkits 2.0.7CC1CCC(OC(=O)C2CCCCN2C(=O)C(=O)C3(C(CCC(O3)C(C(=O)C=CCCC=C1)C)C)O)C(C)CC4CCC(C(C4O)O)O
Name:Antascomicine B;
(1R,9S,12S,15S,16E,20E,23R,24S,27R)-1-Hydroxy-15,23,27-trimethyl-12-{(2R)-1-[(1S,2S,3S,4R)-2,3,4-trihydroxycyclohexyl]-2-propanyl}-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]octacosa-16,20-diene-2,3,10,22-tetrone
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).