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BioLiP

PDB CCD ID: L26
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N3 O4
InChI: InChI=1S/C18H21N3O4/c1-4-14-16(11(3)22)10(2)20-17(14)18(24)21-12-6-5-7-13(8-12)25-9-15(19)23/h5-8,20H,4,9H2,1-3H3,(H2,19,23)(H,21,24)
InChIKey: CSXFLOZZMPSMKL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCc1c(c([nH]c1C(=O)Nc2cccc(c2)OCC(=O)N)C)C(=O)C
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(OCC(N)=O)c2
ACDLabs 12.01c1(cc(ccc1)NC(c2c(c(C(C)=O)c(C)n2)CC)=O)OCC(N)=O
Name:4-acetyl-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
ChEMBL: CHEMBL3786260
ZINC: ZINC000076516618
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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