SEQ2FUN

BioLiP

PDB CCD ID: HEH
Number of entries in BioLiP: 0
Chemical formula: C41 H52 N2 O11
InChI: InChI=1S/C41H50N2O11/c1-16-11-22-30(37-28(16)24(44)14-27(53-37)41(6)39(54-41)36-18(3)52-36)35(48)31-29(34(22)47)20(25-13-23(42(7)8)32(45)17(2)50-25)12-21(33(31)46)26-15-40(5,43(9)10)38(49)19(4)51-26/h11-12,14,17-19,23,25-26,32,36,38-39,45-46,49H,13,15H2,1-10H3/p+2/t17-,18+,19+,23-,25-,26-,32-,36-,38-,39+,40+,41+/m1/s1
InChIKey: RZOFHOWMWMTHDX-KCOMYAKUSA-P
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@H]1O[C@H](C[C@H]([C@@H]1O)[NH+](C)C)c2cc([C@H]3C[C@@](C)([C@H](O)[C@H](C)O3)[NH+](C)C)c(O)c4C(=O)c5c6OC(=CC(=O)c6c(C)cc5C(=O)c24)[C@]7(C)O[C@H]7[C@@H]8O[C@H]8C
OpenEye OEToolkits 1.5.0Cc1cc2c(c3c1C(=O)C=C(O3)C4(C(O4)C5C(O5)C)C)C(=O)c6c(c(cc(c6O)C7CC(C(C(O7)C)O)(C)[NH+](C)C)C8CC(C(C(O8)C)O)[NH+](C)C)C2=O
OpenEye OEToolkits 1.5.0Cc1cc2c(c3c1C(=O)C=C(O3)[C@]4([C@@H](O4)[C@H]5[C@@H](O5)C)C)C(=O)c6c(c(cc(c6O)[C@H]7C[C@]([C@@H]([C@@H](O7)C)O)(C)[NH+](C)C)[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)[NH+](C)C)C2=O
CACTVS 3.341C[CH]1O[CH](C[CH]([CH]1O)[NH+](C)C)c2cc([CH]3C[C](C)([CH](O)[CH](C)O3)[NH+](C)C)c(O)c4C(=O)c5c6OC(=CC(=O)c6c(C)cc5C(=O)c24)[C]7(C)O[CH]7[CH]8O[CH]8C
ACDLabs 10.04O=C2c1c(cc(c(O)c1C(=O)c4c2cc(c3C(=O)C=C(Oc34)C6(OC6C5OC5C)C)C)C7OC(C)C(O)C(C)(C7)[NH+](C)C)C8OC(C)C(O)C([NH+](C)C)C8
Name:HEDAMYCIN
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).