SEQ2FUN

BioLiP

PDB CCD ID: HGR
Number of entries in BioLiP: 0
Chemical formula: C23 H29 N O12
InChI: InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h4-6,13-21,23,27-31H,3,7H2,1-2H3,(H,24,32)/b8-5+/t13-,14+,15-,16-,17+,18+,19-,20+,21-,23-/m1/s1
InChIKey: LDTRVHIISSLXOQ-IIHALWDASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)[C@H]1O[C@@H](OC2=CCC(=CC2=O)/C=C(C)/C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2CC(=CC1=CC(=O)C(=CC1)OC2C(C(C(O2)C(=O)C)O)O)C(=O)NC3C(C(C4C(C3O)OCO4)O)O
OpenEye OEToolkits 1.9.2C/C(=C\C1=CC(=O)C(=CC1)O[C@H]2[C@H]([C@@H]([C@H](O2)C(=O)C)O)O)/C(=O)N[C@@H]3[C@@H]([C@H]([C@@H]4[C@H]([C@@H]3O)OCO4)O)O
CACTVS 3.385CC(=O)[CH]1O[CH](OC2=CCC(=CC2=O)C=C(C)C(=O)N[CH]3[CH](O)[CH](O)[CH]4OCO[CH]4[CH]3O)[CH](O)[CH]1O
ACDLabs 12.01C=1C(=O)C(=CCC=1[C@H]=C(C(NC3C(O)C(C2C(OCO2)C3O)O)=O)C)OC4OC(C(O)C4O)C(C)=O
Name:Hygromycin A
ZINC: ZINC000263620693
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).