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BioLiP

PDB CCD ID: 3I5
Number of entries in BioLiP: 2
Chemical formula: C16 H16 F N3 O2
InChI: InChI=1S/C16H16FN3O2/c17-10-3-4-12-11(7-10)9(8-18-12)6-13-16(22)20-5-1-2-14(20)15(21)19-13/h3-4,7-8,13-14,18H,1-2,5-6H2,(H,19,21)/t13-,14-/m0/s1
InChIKey: QHFFEBFSFYNLNZ-KBPBESRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)c(c[nH]2)CC3C(=O)N4CCCC4C(=O)N3
CACTVS 3.385Fc1ccc2[nH]cc(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)c(c[nH]2)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3
CACTVS 3.385Fc1ccc2[nH]cc(C[CH]3NC(=O)[CH]4CCCN4C3=O)c2c1
Name:(3~{S},8~{a}~{S})-3-[(5-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
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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