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BioLiP

PDB CCD ID: YBD
Number of entries in BioLiP: 1
Chemical formula: C17 H16 Cl F N4 O2 S
InChI: InChI=1S/C17H16ClFN4O2S/c18-11-2-1-9(5-12(11)19)13-3-4-14(22-13)16(25)23-15(6-20)17-21-7-10(8-24)26-17/h1-5,7,15,22,24H,6,8,20H2,(H,23,25)/t15-/m1/s1
InChIKey: BCGYPAUBMXRDJQ-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[CH](NC(=O)c1[nH]c(cc1)c2ccc(Cl)c(F)c2)c3sc(CO)cn3
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2ccc([nH]2)C(=O)NC(CN)c3ncc(s3)CO)F)Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2ccc([nH]2)C(=O)N[C@H](CN)c3ncc(s3)CO)F)Cl
CACTVS 3.385NC[C@@H](NC(=O)c1[nH]c(cc1)c2ccc(Cl)c(F)c2)c3sc(CO)cn3
Name:~{N}-[(1~{R})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloranyl-3-fluoranyl-phenyl)-1~{H}-pyrrole-2-carboxamide
ChEMBL: CHEMBL5208836
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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