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BioLiP

PDB CCD ID: QM6
Number of entries in BioLiP: 1
Chemical formula: C21 H19 N3 O5
InChI: InChI=1S/C21H19N3O5/c25-19(12-5-7-13(8-6-12)23-21(28)24-14-9-10-14)22-11-16-15-3-1-2-4-17(15)29-18(16)20(26)27/h1-8,14H,9-11H2,(H,22,25)(H,26,27)(H2,23,24,28)
InChIKey: HQJPRWMHEFULOK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC1CC1)Nc1ccc(cc1)C(=O)NCc1c2ccccc2oc1C(=O)O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c(o2)C(=O)O)CNC(=O)c3ccc(cc3)NC(=O)NC4CC4
CACTVS 3.385OC(=O)c1oc2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3
Name:3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzofuran-2-carboxylic acid
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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