SEQ2FUN

BioLiP

PDB CCD ID: KW7
Number of entries in BioLiP: 2
Chemical formula: C12 H11 F N2 O2
InChI: InChI=1S/C12H11FN2O2/c1-17-12(16)11-10(14)8(6-15-11)7-4-2-3-5-9(7)13/h2-6,15H,14H2,1H3
InChIKey: GWTUPBOJWRLEIN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1[nH]cc(c1N)c2ccccc2F
ACDLabs 12.01c2c(c1cnc(C(=O)OC)c1N)c(F)ccc2
OpenEye OEToolkits 2.0.6COC(=O)c1c(c(c[nH]1)c2ccccc2F)N
Name:methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate
ChEMBL: CHEMBL4445079
ZINC: ZINC000035462734
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).