SEQ2FUN

BioLiP

PDB CCD ID: 7SA
Number of entries in BioLiP: 2
Chemical formula: C44 H74 N2 O30
InChI: InChI=1S/C44H74N2O30/c1-10-19(45-14-3-12(5-47)21(52)26(57)22(14)53)24(55)32(63)41(68-10)74-38-17(8-50)71-43(34(65)29(38)60)73-36-13(6-48)4-15(23(54)27(36)58)46-20-11(2)69-42(33(64)25(20)56)75-39-18(9-51)72-44(35(66)30(39)61)76-37-16(7-49)70-40(67)31(62)28(37)59/h3-4,10-11,14-67H,5-9H2,1-2H3/t10-,11-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m1/s1
InChIKey: DPMZCIRBUMLZIZ-BKAOIQCJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(C(C=C3CO)NC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)O)CO)CO)C)O)O)CO)O)O)NC7C=C(C(C(C7O)O)O)CO
CACTVS 3.385C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](N[CH]4[CH](C)O[CH](O[CH]5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O)O[CH]6CO)[CH](O)[CH]4O)C=C3CO)[CH](O)[CH](O)[CH]1N[CH]7C=C(CO)[CH](O)[CH](O)[CH]7O
OpenEye OEToolkits 1.7.6C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H]([C@H](C=C3CO)N[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)C)O)O)CO)O)O)N[C@H]7C=C([C@H]([C@@H]([C@H]7O)O)O)CO
CACTVS 3.385C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](N[C@@H]4[C@@H](C)O[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6CO)[C@H](O)[C@H]4O)C=C3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]7C=C(CO)[C@@H](O)[C@H](O)[C@H]7O
Name:ACARBOSE DERIVED HEPTASACCHARIDE;
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-3-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(oxidanyl)cyclohex-2-en-1-yl]amino]-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-5,6-bis(oxidanyl)cyclohex-2-en-1-yl]amino]-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-oxane-2,3,4-triol
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).