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BioLiP Library

PDB CCD ID: EMD
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N3 O4 S
InChI: InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1
InChIKey: IZLRMTJLQCLMKF-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC
CACTVS 3.341COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[CH]4C
CACTVS 3.341COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[C@@H]4C
ACDLabs 10.04O=C1SC(C(=NN1)c2cc4c(cc2)N(C(=O)c3ccc(OC)c(OC)c3)CCC4)C
OpenEye OEToolkits 1.5.0C[C@@H]1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC
Name:5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLIN-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE
DrugBank: DB03944
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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