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BioLiP

PDB CCD ID: QMG
Number of entries in BioLiP: 6
Chemical formula: C20 H19 N3 O2
InChI: InChI=1S/C20H19N3O2/c1-12-4-5-14(20(25)22-15-6-7-15)10-16(12)17-11-18(13(2)24)23-9-3-8-21-19(17)23/h3-5,8-11,15H,6-7H2,1-2H3,(H,22,25)
InChIKey: RPBMXJHQYJLPDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1c2cc(n3c2nccc3)C(=O)C)C(=O)NC4CC4
ACDLabs 12.01C1C(C1)NC(c4ccc(C)c(c2cc(C(C)=O)n3c2nccc3)c4)=O
CACTVS 3.385CC(=O)c1cc(c2ncccn12)c3cc(ccc3C)C(=O)NC4CC4
Name:3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide
ChEMBL: CHEMBL4065619
ZINC: ZINC000585672941
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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