SEQ2FUN

BioLiP

PDB CCD ID: XTC
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N3 O9
InChI: InChI=1S/C21H21N3O9/c1-23(2)14-9-6-8-5-7-3-4-10(24(32)33)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-4,8-9,14,25,27-28,31H,5-6H2,1-2H3,(H2,22,30)/t8-,9-,14-,21-/m0/s1
InChIKey: IEJWCNPEOOQYLP-CROFIWJMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4ccc(c(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)[N+](=O)[O-]
CACTVS 3.385CN(C)[CH]1[CH]2C[CH]3Cc4ccc(c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c2c(O)c3C(=O)C1=C(O)C4(O)C(=O)C(=C(O)C(N(C)C)C4CC1Cc3cc2)C(=O)N
CACTVS 3.385CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4ccc(c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)[N+]([O-])=O
OpenEye OEToolkits 1.9.2CN(C)C1C2CC3Cc4ccc(c(c4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O)O)[N+](=O)[O-]
Name:(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-9-nitro-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide;
9-NITROTETRACYCLINE
ZINC: ZINC000013736631
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).