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BioLiP

PDB CCD ID: OSR
Number of entries in BioLiP: 28
Chemical formula: C31 H35 Br N4 O4
InChI: InChI=1S/C31H35BrN4O4/c1-4-20(2)29-30(38)34(18-22-11-14-26(40-3)25-8-6-5-7-24(22)25)19-27-35(16-15-28(37)36(27)29)31(39)33-17-21-9-12-23(32)13-10-21/h5-14,20,27,29H,4,15-19H2,1-3H3,(H,33,39)/t20-,27+,29-/m0/s1
InChIKey: ZFXGQLLQQPADFS-XHGLXQHVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3ccc(OC)c4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(Br)cc5
OpenEye OEToolkits 2.0.7CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc3ccc(cc3)Br)Cc4ccc(c5c4cccc5)OC
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCc3ccc(cc3)Br)Cc4ccc(c5c4cccc5)OC
CACTVS 3.385CC[CH](C)[CH]1N2[CH](CN(Cc3ccc(OC)c4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(Br)cc5
Name:(6S,9aS)-N-[(4-bromophenyl)methyl]-6-[(2S)-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-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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