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BioLiP

PDB CCD ID: 1HX
Number of entries in BioLiP: 2
Chemical formula: C15 H13 Cl F N3 O
InChI: InChI=1S/C15H13ClFN3O/c1-9(14-11(16)4-3-5-12(14)17)19-15(21)13-7-6-10(8-18)20(13)2/h3-7,9H,1-2H3,(H,19,21)/t9-/m0/s1
InChIKey: OVRPUVGBRNDNAS-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@H](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl
OpenEye OEToolkits 1.7.6C[C@@H](c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N
ACDLabs 12.01O=C(c1ccc(C#N)n1C)NC(c2c(F)cccc2Cl)C
OpenEye OEToolkits 1.7.6CC(c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N
CACTVS 3.370C[CH](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl
Name:N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1H-pyrrole-2-carboxamide
ChEMBL: CHEMBL259796
ZINC: ZINC000029047963
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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