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BioLiP

PDB CCD ID: SE5
Number of entries in BioLiP: 2
Chemical formula: C13 H12 Cl N O2
InChI: InChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17)
InChIKey: JXYKONJPFAHRTG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1CCc2cc([nH]c2)C(=O)O)Cl
CACTVS 3.385OC(=O)c1[nH]cc(CCc2ccc(Cl)cc2)c1
ACDLabs 12.01O=C(O)c1cc(cn1)CCc2ccc(Cl)cc2
Name:4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid
ChEMBL: CHEMBL453239
ZINC: ZINC000034456441
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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