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BioLiP

PDB CCD ID: 56Y
Number of entries in BioLiP: 1
Chemical formula: C19 H23 N3 O3
InChI: InChI=1S/C19H23N3O3/c1-5-15-16(12(3)23)11(2)21-17(15)19(25)22(4)10-13-7-6-8-14(9-13)18(20)24/h6-9,21H,5,10H2,1-4H3,(H2,20,24)
InChIKey: FETDKYPMSNKFSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)N(C)Cc2cccc(c2)C(N)=O
ACDLabs 12.01CCc1c(C(C)=O)c(C)nc1C(=O)N(Cc2cccc(C(=O)N)c2)C
OpenEye OEToolkits 1.9.2CCc1c(c([nH]c1C(=O)N(C)Cc2cccc(c2)C(=O)N)C)C(=O)C
Name:4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide
ChEMBL: CHEMBL3785707
ZINC: ZINC000263620408
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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