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BioLiP

PDB CCD ID: XKW
Number of entries in BioLiP: 1
Chemical formula: C17 H16 F3 N5 O2 S
InChI: InChI=1S/C17H16F3N5O2S/c18-17(19,20)9-1-2-11(22-6-9)12-3-4-13(24-12)15(27)25-14(5-21)16-23-7-10(8-26)28-16/h1-4,6-7,14,24,26H,5,8,21H2,(H,25,27)/t14-/m0/s1
InChIKey: HSHRFJIDBGHTKO-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ncc1C(F)(F)F)c2ccc([nH]2)C(=O)NC(CN)c3ncc(s3)CO
CACTVS 3.385NC[CH](NC(=O)c1[nH]c(cc1)c2ccc(cn2)C(F)(F)F)c3sc(CO)cn3
OpenEye OEToolkits 2.0.7c1cc(ncc1C(F)(F)F)c2ccc([nH]2)C(=O)N[C@@H](CN)c3ncc(s3)CO
ACDLabs 12.01O=C(NC(CN)c1ncc(CO)s1)c1ccc([NH]1)c1ccc(cn1)C(F)(F)F
CACTVS 3.385NC[C@H](NC(=O)c1[nH]c(cc1)c2ccc(cn2)C(F)(F)F)c3sc(CO)cn3
Name:(5M)-N-{(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-carboxamide
ChEMBL: CHEMBL4570868
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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