SEQ2FUN

BioLiP

PDB CCD ID: DXT
Number of entries in BioLiP: 15
Chemical formula: C22 H24 N2 O8
InChI: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1
InChIKey: JBIWCJUYHHGXTC-AKNGSSGZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(N)=O)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O
ACDLabs 10.04O=C3C2=C(O)C1(O)C(=O)C(=C(O)C(N(C)C)C1C(O)C2C(c4cccc(O)c34)C)C(=O)N
OpenEye OEToolkits 1.5.0CC1c2cccc(c2C(=O)C3=C(C4(C(C(C13)O)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O
OpenEye OEToolkits 1.5.0C[C@H]1c2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C@H]13)O)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O
CACTVS 3.341C[CH]1[CH]2[CH](O)[CH]3[CH](N(C)C)C(=C(C(N)=O)C(=O)[C]3(O)C(=C2C(=O)c4c(O)cccc14)O)O
Name:(4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE;
DOXYTETRACYCLINE;
DOXYCYCLINE
ChEMBL: CHEMBL1433
DrugBank: DB00254
ZINC: ZINC000016052277
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).