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BioLiP

PDB CCD ID: 7SR
Number of entries in BioLiP: 28
Chemical formula: C30 H33 Br N4 O3
InChI: InChI=1S/C30H33BrN4O3/c1-3-20(2)28-29(37)33(18-23-9-6-8-22-7-4-5-10-25(22)23)19-26-34(16-15-27(36)35(26)28)30(38)32-17-21-11-13-24(31)14-12-21/h4-14,20,26,28H,3,15-19H2,1-2H3,(H,32,38)/t20-,26+,28-/m0/s1
InChIKey: XXPDBCOMEKQMAR-GFNGZDJJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc3ccc(cc3)Br)Cc4cccc5c4cccc5
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCc3ccc(cc3)Br)Cc4cccc5c4cccc5
CACTVS 3.385CC[CH](C)[CH]1N2[CH](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(Br)cc5
CACTVS 3.385CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(Br)cc5
Name:(6S,9aS)-N-[(4-bromophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-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).
  • 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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