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BioLiP

PDB CCD ID: YEL
Number of entries in BioLiP: 1
Chemical formula: C19 H21 Cl N4 O2
InChI: InChI=1S/C19H21ClN4O2/c1-19(2,3)13-7-12(9-21)14(20)8-16(13)26-11-17-22-10-15-18(25)23(4)5-6-24(15)17/h7-8,10H,5-6,11H2,1-4H3
InChIKey: ZDLQARWVZPMLEH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCn2c(COc3cc(Cl)c(cc3C(C)(C)C)C#N)ncc2C1=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(c(cc1OCc2ncc3n2CCN(C3=O)C)Cl)C#N
ACDLabs 12.01CC(C)(C)c1cc(C#N)c(Cl)cc1OCc1ncc2C(=O)N(C)CCn21
Name:5-tert-butyl-2-chloro-4-{[(4S)-7-methyl-8-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methoxy}benzonitrile
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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