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BioLiP

PDB CCD ID: NI8
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N3 O4
InChI: InChI=1S/C22H25N3O4/c26-13-17-5-1-3-15(7-17)11-24-19-9-23-10-20(19)25(22(29)21(24)28)12-16-4-2-6-18(8-16)14-27/h1-8,19-20,23,26-27H,9-14H2/t19-,20-/m0/s1
InChIKey: BNGHHYKOKSEZPO-PMACEKPBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cc(c1)CO)CN2C3CNCC3N(C(=O)C2=O)Cc4cccc(c4)CO
OpenEye OEToolkits 1.7.0c1cc(cc(c1)CO)CN2[C@H]3CNC[C@@H]3N(C(=O)C2=O)Cc4cccc(c4)CO
CACTVS 3.370OCc1cccc(CN2[C@H]3CNC[C@@H]3N(Cc4cccc(CO)c4)C(=O)C2=O)c1
CACTVS 3.370OCc1cccc(CN2[CH]3CNC[CH]3N(Cc4cccc(CO)c4)C(=O)C2=O)c1
ACDLabs 12.01O=C1C(=O)N(C3CNCC3N1Cc2cccc(c2)CO)Cc4cccc(c4)CO
Name:(4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
ZINC: ZINC000098209227
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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