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BioLiP Library

PDB CCD ID: 82M
Number of entries in BioLiP: 2
Chemical formula: C18 H18 Cl F N4 O2 S
InChI: InChI=1S/C18H18ClFN4O2S/c1-9-16(8-25)27-18(22-9)15(7-21)24-17(26)14-5-4-13(23-14)10-2-3-11(19)12(20)6-10/h2-6,15,23,25H,7-8,21H2,1H3,(H,24,26)/t15-/m0/s1
InChIKey: TYOUIZRAPWQCSE-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(sc(n1)[C@H](CN)NC(=O)c2ccc([nH]2)c3ccc(c(c3)F)Cl)CO
CACTVS 3.385Cc1nc(sc1CO)[C@H](CN)NC(=O)c2[nH]c(cc2)c3ccc(Cl)c(F)c3
ACDLabs 12.01C(C(NC(=O)c1nc(cc1)c2cc(F)c(Cl)cc2)c3sc(c(C)n3)CO)N
OpenEye OEToolkits 2.0.6Cc1c(sc(n1)C(CN)NC(=O)c2ccc([nH]2)c3ccc(c(c3)F)Cl)CO
CACTVS 3.385Cc1nc(sc1CO)[CH](CN)NC(=O)c2[nH]c(cc2)c3ccc(Cl)c(F)c3
Name:N-{(1S)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide
ChEMBL: CHEMBL3964137
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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