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BioLiP

PDB CCD ID: 2WZ
Number of entries in BioLiP: 2
Chemical formula: C25 H24 Cl F N4 O3 S2
InChI: InChI=1S/C25H24ClFN4O3S2/c1-25(2,32)14-8-9-29-18(11-14)16-5-3-4-13-10-19(35-23(13)16)22(31-36(33,34)15-6-7-15)20-17(26)12-30-24(28)21(20)27/h3-5,8-12,15,22,31-32H,6-7H2,1-2H3,(H2,28,30)/t22-/m0/s1
InChIKey: FBKAQPKUCXZNGQ-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)C(c4c(cnc(c4F)N)Cl)NS(=O)(=O)C5CC5)O
OpenEye OEToolkits 1.7.6CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)[C@@H](c4c(cnc(c4F)N)Cl)NS(=O)(=O)C5CC5)O
CACTVS 3.385CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[C@H](N[S](=O)(=O)C4CC4)c5c(F)c(N)ncc5Cl
CACTVS 3.385CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[CH](N[S](=O)(=O)C4CC4)c5c(F)c(N)ncc5Cl
ACDLabs 12.01Fc1c(ncc(Cl)c1C(c3sc2c(cccc2c3)c4nccc(c4)C(O)(C)C)NS(=O)(=O)C5CC5)N
Name:N-[(R)-(2-amino-5-chloro-3-fluoropyridin-4-yl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide
ChEMBL: CHEMBL3746243
ZINC: ZINC000224167296
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).
  • 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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