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BioLiP Library

PDB CCD ID: 9A2
Number of entries in BioLiP: 27
Chemical formula: C28 H35 F3 N4 O3
InChI: InChI=1S/C28H35F3N4O3/c1-4-18(2)25-26(37)34(19(3)21-12-7-10-20-9-5-6-11-22(20)21)17-23-33(16-13-24(36)35(23)25)27(38)32-15-8-14-28(29,30)31/h5-7,9-12,18-19,23,25H,4,8,13-17H2,1-3H3,(H,32,38)/t18-,19+,23-,25+/m1/s1
InChIKey: BAZGDIOJCKGDHH-UXELZNRMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCCCC(F)(F)F)C(C)c3cccc4c3cccc4
OpenEye OEToolkits 2.0.7CC[C@@H](C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCCCC(F)(F)F)[C@@H](C)c3cccc4c3cccc4
CACTVS 3.385CC[CH](C)[CH]1N2[CH](CN([CH](C)c3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F
CACTVS 3.385CC[C@@H](C)[C@@H]1N2[C@H](CN([C@@H](C)c3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F
Name:(6S,9aS)-6-[(2R)-butan-2-yl]-8-[(1S)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
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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