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BioLiP

PDB CCD ID: A1AE9
Number of entries in BioLiP: 2
Chemical formula: C31 H30 N4 O2
InChI: InChI=1S/C31H30N4O2/c1-22(36)34-21-30-28(19-32-35(30)20-27(34)18-23-8-3-2-4-9-23)24-13-15-26(16-14-24)31(37)33-17-7-11-25-10-5-6-12-29(25)33/h2-6,8-10,12-16,19,27H,7,11,17-18,20-21H2,1H3/t27-/m0/s1
InChIKey: ZYSMPORNWLASGT-MHZLTWQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1Cc2c(cnn2CC1Cc3ccccc3)c4ccc(cc4)C(=O)N5CCCc6c5cccc6
ACDLabs 12.01CC(=O)N1Cc2c(cnn2CC1Cc1ccccc1)c1ccc(cc1)C(=O)N1CCCc2ccccc21
OpenEye OEToolkits 2.0.7CC(=O)N1Cc2c(cnn2C[C@@H]1Cc3ccccc3)c4ccc(cc4)C(=O)N5CCCc6c5cccc6
CACTVS 3.385CC(=O)N1Cc2n(C[CH]1Cc3ccccc3)ncc2c4ccc(cc4)C(=O)N5CCCc6ccccc56
CACTVS 3.385CC(=O)N1Cc2n(C[C@@H]1Cc3ccccc3)ncc2c4ccc(cc4)C(=O)N5CCCc6ccccc56
Name:(S)-1-(6-benzyl-3-(4-(1,2,3,4-tetrahydroquinoline-1-carbonyl)phenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)ethan-1-one;
1-[(6S,8R)-6-benzyl-3-[4-(3,4-dihydroquinoline-1(2H)-carbonyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethan-1-one
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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