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BioLiP

PDB CCD ID: O7P
Number of entries in BioLiP: 2
Chemical formula: C21 H21 N3 O3
InChI: InChI=1S/C21H21N3O3/c1-15-11-19(8-5-17(15)13-22)27-18-6-3-16(4-7-18)12-20(25)24-10-9-23(2)21(26)14-24/h3-8,11H,9-10,12,14H2,1-2H3
InChIKey: WFOOODRZHBDNTB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=O)C3)C
ACDLabs 12.01Cc1c(C#N)ccc(c1)Oc3ccc(CC(N2CC(N(C)CC2)=O)=O)cc3
CACTVS 3.385CN1CCN(CC1=O)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2
Name:2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile
ChEMBL: CHEMBL4633160
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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