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BioLiP

PDB CCD ID: JEJ
Number of entries in BioLiP: 2
Chemical formula: C22 H20 Cl N3 O2
InChI: InChI=1S/C22H20ClN3O2/c1-25(2)13-14-8-10-15(11-9-14)18-12-19-20(22(27)26(18)3)21(24-28-19)16-6-4-5-7-17(16)23/h4-12H,13H2,1-3H3
InChIKey: WXMDAZVVTXLFMQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cccc(c1Cl)c2c4c(on2)C=C(c3ccc(cc3)CN(C)C)N(C)C4=O
OpenEye OEToolkits 2.0.6CN1C(=Cc2c(c(no2)c3ccccc3Cl)C1=O)c4ccc(cc4)CN(C)C
CACTVS 3.385CN(C)Cc1ccc(cc1)C2=Cc3onc(c4ccccc4Cl)c3C(=O)N2C
Name:3-(2-chlorophenyl)-6-{4-[(dimethylamino)methyl]phenyl}-5-methyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
ChEMBL: CHEMBL4445754
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)(download the PDF file).
  • 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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