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BioLiP

PDB CCD ID: 0LQ
Number of entries in BioLiP: 2
Chemical formula: C32 H29 N3 O2
InChI: InChI=1S/C32H29N3O2/c36-31-32(37)35(30(25-17-9-3-10-18-25)26-19-11-4-12-20-26)28-22-33-21-27(28)34(31)29(23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20,27-30,33H,21-22H2/t27-,28-/m0/s1
InChIKey: YLCOBFHUORVRLI-NSOVKSMOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1C(=O)N(C4CNCC4N1C(c2ccccc2)c3ccccc3)C(c5ccccc5)c6ccccc6
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(c2ccccc2)N3C4CNCC4N(C(=O)C3=O)C(c5ccccc5)c6ccccc6
CACTVS 3.370O=C1N([C@H]2CNC[C@@H]2N(C(c3ccccc3)c4ccccc4)C1=O)C(c5ccccc5)c6ccccc6
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(c2ccccc2)N3[C@H]4CNC[C@@H]4N(C(=O)C3=O)C(c5ccccc5)c6ccccc6
CACTVS 3.370O=C1N([CH]2CNC[CH]2N(C(c3ccccc3)c4ccccc4)C1=O)C(c5ccccc5)c6ccccc6
Name:(4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
ZINC: ZINC000095920838
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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