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BioLiP

PDB CCD ID: YBA
Number of entries in BioLiP: 1
Chemical formula: C18 H16 F4 N4 O2 S
InChI: InChI=1S/C18H16F4N4O2S/c19-12-5-9(1-2-11(12)18(20,21)22)13-3-4-14(25-13)16(28)26-15(6-23)17-24-10(7-27)8-29-17/h1-5,8,15,25,27H,6-7,23H2,(H,26,28)/t15-/m0/s1
InChIKey: ZKOITYDZLQYLNI-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[C@H](NC(=O)c1[nH]c(cc1)c2ccc(c(F)c2)C(F)(F)F)c3scc(CO)n3
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2ccc([nH]2)C(=O)NC(CN)c3nc(cs3)CO)F)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2ccc([nH]2)C(=O)N[C@@H](CN)c3nc(cs3)CO)F)C(F)(F)F
CACTVS 3.385NC[CH](NC(=O)c1[nH]c(cc1)c2ccc(c(F)c2)C(F)(F)F)c3scc(CO)n3
Name:~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide
ChEMBL: CHEMBL4533529
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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