SEQ2FUN

BioLiP

PDB CCD ID: A1EEL
Number of entries in BioLiP: 17
Chemical formula: C28 H38 N4 O3
InChI: InChI=1S/C28H38N4O3/c1-5-19(3)16-29-28(35)31-15-14-25(33)32-24(31)18-30(27(34)26(32)20(4)6-2)17-22-12-9-11-21-10-7-8-13-23(21)22/h7-13,19-20,24,26H,5-6,14-18H2,1-4H3,(H,29,35)/t19-,20-,24+,26-/m0/s1
InChIKey: DSUXNYPFVGTLTM-NLVWIRSPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@H](C)CNC(=O)N1CCC(=O)N2[C@@H]1CN(C(=O)[C@@H]2[C@@H](C)CC)Cc3cccc4c3cccc4
OpenEye OEToolkits 2.0.7CCC(C)CNC(=O)N1CCC(=O)N2C1CN(C(=O)C2C(C)CC)Cc3cccc4c3cccc4
CACTVS 3.385CC[CH](C)CNC(=O)N1CCC(=O)N2[CH]1CN(Cc3cccc4ccccc34)C(=O)[CH]2[CH](C)CC
CACTVS 3.385CC[C@H](C)CNC(=O)N1CCC(=O)N2[C@@H]1CN(Cc3cccc4ccccc34)C(=O)[C@@H]2[C@@H](C)CC
Name:(6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-~{N}-[(2~{S})-2-methylbutyl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide

Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).