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BioLiP

PDB CCD ID: RQB
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N3 O2
InChI: InChI=1S/C17H19N3O2/c1-19-10-11(12-5-2-3-6-14(12)19)9-13-17(22)20-8-4-7-15(20)16(21)18-13/h2-3,5-6,10,13,15H,4,7-9H2,1H3,(H,18,21)/t13-,15-/m0/s1
InChIKey: MAIUHPJZIUPKLB-ZFWWWQNUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(C[CH]2NC(=O)[CH]3CCCN3C2=O)c4ccccc14
ACDLabs 12.01Cn1cc(CC2NC(=O)C3CCCN3C2=O)c2ccccc21
CACTVS 3.385Cn1cc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c4ccccc14
OpenEye OEToolkits 2.0.7Cn1cc(c2c1cccc2)CC3C(=O)N4CCCC4C(=O)N3
OpenEye OEToolkits 2.0.7Cn1cc(c2c1cccc2)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3
Name:(3S,5S,8aS)-3-[(1-methyl-1H-indol-3-yl)methyl]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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