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BioLiP

PDB CCD ID: 07N
Number of entries in BioLiP: 2
Chemical formula: C15 H15 Cl2 F N4 O3 S
InChI: InChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(20-6)13(23)21-8-2-3-22(5-7(8)18)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8+/m0/s1
InChIKey: BGDGHNSKANYMHF-JGVFFNPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2F)c3ncc(s3)C(=O)O)Cl)Cl
OpenEye OEToolkits 1.7.2Cc1c(c(c([nH]1)C(=O)N[C@@H]2CCN(C[C@@H]2F)c3ncc(s3)C(=O)O)Cl)Cl
CACTVS 3.370Cc1[nH]c(C(=O)N[CH]2CCN(C[CH]2F)c3sc(cn3)C(O)=O)c(Cl)c1Cl
ACDLabs 12.01Clc1c(Cl)c(nc1C(=O)NC3C(F)CN(c2ncc(s2)C(=O)O)CC3)C
CACTVS 3.370Cc1[nH]c(C(=O)N[C@@H]2CCN(C[C@@H]2F)c3sc(cn3)C(O)=O)c(Cl)c1Cl
Name:2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
ChEMBL: CHEMBL1923440
ZINC: ZINC000034642274
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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