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BioLiP

PDB CCD ID: N75
Number of entries in BioLiP: 2
Chemical formula: C28 H20 Cl N O6
InChI: InChI=1S/C28H20ClNO6/c29-18-3-1-2-16(12-18)4-11-21-22-13-23(28(33)34)24(31)14-25(22)36-27(21)17-5-9-20(10-6-17)35-15-26(32)30-19-7-8-19/h1-3,5-6,9-10,12-14,19,31H,7-8,15H2,(H,30,32)(H,33,34)
InChIKey: IIURSEJMCKFEQG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c5cc2c(oc(c2C#Cc1cccc(Cl)c1)c4ccc(OCC(=O)NC3CC3)cc4)cc5O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C#Cc2c3cc(c(cc3oc2c4ccc(cc4)OCC(=O)NC5CC5)O)C(=O)O
CACTVS 3.370OC(=O)c1cc2c(oc(c3ccc(OCC(=O)NC4CC4)cc3)c2C#Cc5cccc(Cl)c5)cc1O
Name:3-[(3-chlorophenyl)ethynyl]-2-{4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl}-6-hydroxy-1-benzofuran-5-carboxylic acid
ChEMBL: CHEMBL2396719
ZINC: ZINC000096272267
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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