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BioLiP

PDB CCD ID: 77D
Number of entries in BioLiP: 2
Chemical formula: C22 H26 F I N4 O2 S
InChI: InChI=1S/C22H26FIN4O2S/c1-22(2)9-14-17(19(29)27-13-4-3-7-25-10-13)21(31-18(14)20(30)26-11-22)28-16-6-5-12(24)8-15(16)23/h5-6,8,13,25,28H,3-4,7,9-11H2,1-2H3,(H,26,30)(H,27,29)/t13-/m1/s1
InChIKey: YSSBOOQPHTZACI-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[CH]4CCCNC4)c2C1
ACDLabs 12.01Ic1ccc(c(F)c1)Nc2sc4C(=O)NCC(Cc4c2C(=O)NC3CCCNC3)(C)C
OpenEye OEToolkits 1.7.2CC1(Cc2c(c(sc2C(=O)NC1)Nc3ccc(cc3F)I)C(=O)NC4CCCNC4)C
OpenEye OEToolkits 1.7.2CC1(Cc2c(c(sc2C(=O)NC1)Nc3ccc(cc3F)I)C(=O)N[C@@H]4CCCNC4)C
CACTVS 3.370CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]4CCCNC4)c2C1
Name:2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxamide
ChEMBL: CHEMBL1933936
ZINC: ZINC000073224455
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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