SEQ2FUN

BioLiP

PDB CCD ID: 2TC
Number of entries in BioLiP: 1
Chemical formula: C22 H21 Cl N2 O7
InChI: InChI=1S/C22H21ClN2O7/c1-21(16-12(23)4-5-13(26)15(16)20(30)32-21)9-6-11-17(25(2)3)18(28)10(8-24)19(29)22(11,31)14(27)7-9/h4-5,9,11,17,26,28,31H,6-7H2,1-3H3/t9-,11-,17-,21-,22-/m0/s1
InChIKey: LLGMOYSDYFLOGF-REEKZYMCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CN(C)[CH]1[CH]2C[CH](CC(=O)[C]2(O)C(=O)C(=C1O)C#N)[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)[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#N)O)N(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#N)O)N(C)C
ACDLabs 10.04O=C3CC(C2(OC(=O)c1c(O)ccc(Cl)c12)C)CC4C3(O)C(=O)C(C#N)=C(O)C4N(C)C
Name:(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-CARBONITRILE;
7-CHLOR-2-CYANO-ISO-TETRACYCLINE
ZINC: ZINC000103524336
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).