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BioLiP

PDB CCD ID: 552
Number of entries in BioLiP: 1
Chemical formula: C19 H17 Cl F N3 O3
InChI: InChI=1S/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,15H,1-2,9-11H2/t15-/m0/s1
InChIKey: HPAFVLDARQIHPU-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Fc1ccc(COC2=NC(=C3C=C[CH](N3C2=O)C(=O)N4CCCC4)Cl)cc1
CACTVS 3.341Fc1ccc(COC2=NC(=C3C=C[C@H](N3C2=O)C(=O)N4CCCC4)Cl)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1COC2=NC(=C3C=CC(N3C2=O)C(=O)N4CCCC4)Cl)F
ACDLabs 10.04Fc1ccc(cc1)COC3=NC(Cl)=C2C=CC(N2C3=O)C(=O)N4CCCC4
OpenEye OEToolkits 1.5.0c1cc(ccc1COC2=NC(=C3C=C[C@H](N3C2=O)C(=O)N4CCCC4)Cl)F
Name:(6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one
DrugBank: DB07148
ZINC: ZINC000039125249
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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