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BioLiP

PDB CCD ID: 5CB
Number of entries in BioLiP: 1
Chemical formula: C22 H23 Cl2 N5 O2 S
InChI: InChI=1S/C22H23Cl2N5O2S/c23-15-4-5-18-17(9-15)14(13-32-18)10-27-20(30)12-29-19(24)11-28-21(22(29)31)26-8-6-16-3-1-2-7-25-16/h1-5,7,9,13,19,22,31H,6,8,10-12H2,(H,26,28)(H,27,30)/t19-,22-/m0/s1
InChIKey: SOBGXPPOYFFGTK-UGKGYDQZSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04ClC1N(C(O)C(=NC1)NCCc2ncccc2)CC(=O)NCc3c4cc(Cl)ccc4sc3
CACTVS 3.341O[CH]1N(CC(=O)NCc2csc3ccc(Cl)cc23)[CH](Cl)CN=C1NCCc4ccccn4
OpenEye OEToolkits 1.5.0c1ccnc(c1)CCNC2=NCC(N(C2O)CC(=O)NCc3csc4c3cc(cc4)Cl)Cl
CACTVS 3.341O[C@@H]1N(CC(=O)NCc2csc3ccc(Cl)cc23)[C@H](Cl)CN=C1NCCc4ccccn4
Name:N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE
DrugBank: DB07165
ZINC: ZINC000053683847
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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