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BioLiP

PDB CCD ID: 1GK
Number of entries in BioLiP: 1
Chemical formula: C18 H16 N2 O3
InChI: InChI=1S/C18H16N2O3/c1-12-5-2-3-7-15(12)17(21)13-9-16(19-10-13)18(22)20-11-14-6-4-8-23-14/h2-10,19H,11H2,1H3,(H,20,22)
InChIKey: UTEGJWUIPAWNBB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCc1occc1)c3cc(C(=O)c2ccccc2C)cn3
OpenEye OEToolkits 1.7.0Cc1ccccc1C(=O)c2cc([nH]c2)C(=O)NCc3ccco3
CACTVS 3.370Cc1ccccc1C(=O)c2c[nH]c(c2)C(=O)NCc3occc3
Name:N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide
ChEMBL: CHEMBL1171204
ZINC: ZINC000001403973
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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