SEQ2FUN

BioLiP

PDB CCD ID: ITC
Number of entries in BioLiP: 3
Chemical formula: C22 H23 Cl N2 O8
InChI: InChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,8-9,16,26,28,32H,6-7H2,1-3H3,(H2,24,30)/t8-,9-,16-,21-,22-/m0/s1
InChIKey: GFSLIMZISCAANG-AXVXPIMKSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C3CC(C2(OC(=O)c1c(O)ccc(Cl)c12)C)CC4C3(O)C(=O)C(C(=O)N)=C(O)C4N(C)C
OpenEye OEToolkits 1.6.1CC1(c2c(ccc(c2C(=O)O1)O)Cl)C3CC4C(C(=C(C(=O)C4(C(=O)C3)O)C(=O)N)O)N(C)C
CACTVS 3.352CN(C)[CH]1[CH]2C[CH](CC(=O)[C]2(O)C(=O)C(=C1O)C(N)=O)[C]3(C)OC(=O)c4c(O)ccc(Cl)c34
CACTVS 3.352CN(C)[C@H]1[C@@H]2C[C@@H](CC(=O)[C@]2(O)C(=O)C(=C1O)C(N)=O)[C@]3(C)OC(=O)c4c(O)ccc(Cl)c34
OpenEye OEToolkits 1.6.1C[C@@]1(c2c(ccc(c2C(=O)O1)O)Cl)[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=O)C3)O)C(=O)N)O)N(C)C
Name:ISO-7-CHLORTETRACYCLINE;
(4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-OXO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-2-CARBOXAMIDE
ZINC: ZINC000031391953
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).