SEQ2FUN

BioLiP

PDB CCD ID: XN8
Number of entries in BioLiP: 1
Chemical formula: C29 H32 O13
InChI: InChI=1S/C29H32O13/c1-10-24(35)29(3,38)25(39-4)27(41-10)42-15-9-28(2,37)20(26(36)40-5)11-8-12-17(22(33)16(11)15)23(34)19-14(31)7-6-13(30)18(19)21(12)32/h6-8,10,15,20,24-25,27,30-31,33,35,37-38H,9H2,1-5H3/t10-,15-,20-,24-,25-,27-,28-,29+/m0/s1
InChIKey: JMZPXXMAMHNKHM-WOAFMFBISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(C(C(C(O1)OC2CC(C(c3c2c(c4c(c3)C(=O)c5c(ccc(c5C4=O)O)O)O)C(=O)OC)(C)O)OC)(C)O)O
OpenEye OEToolkits 2.0.7C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c5c(ccc(c5C4=O)O)O)O)C(=O)OC)(C)O)OC)(C)O)O
CACTVS 3.385CO[CH]1[CH](O[CH](C)[CH](O)[C]1(C)O)O[CH]2C[C](C)(O)[CH](C(=O)OC)c3cc4C(=O)c5c(O)ccc(O)c5C(=O)c4c(O)c23
CACTVS 3.385CO[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@@]1(C)O)O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5c(O)ccc(O)c5C(=O)c4c(O)c23
Name:3',4'-demethoxy-nogalose-1-hydroxy-nogalamycinone;
methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7,10-tetrakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate
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).