SEQ2FUN

BioLiP

PDB CCD ID: 5QO
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N5 O
InChI: InChI=1S/C21H21N5O/c1-11-5-3-6-13-10-22-21(27)15-9-17(25-18(13)15)14-7-4-8-16-19(14)26-20(23-11)12(2)24-16/h3-5,7-9,11,13,25H,6,10H2,1-2H3,(H,22,27)(H,23,26)/b5-3-/t11-,13+/m1/s1
InChIKey: DDQXBYGNFGPJRL-CLZWFORCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]\1Nc2nc3c(cccc3c4[nH]c5[C@H](CNC(=O)c5c4)C\C=C\1)nc2C
CACTVS 3.385C[CH]1Nc2nc3c(cccc3c4[nH]c5[CH](CNC(=O)c5c4)CC=C1)nc2C
OpenEye OEToolkits 2.0.4Cc1c2nc3c(cccc3n1)-c4cc5c([nH]4)[C@@H](C/C=C\[C@H](N2)C)CNC5=O
OpenEye OEToolkits 2.0.4Cc1c2nc3c(cccc3n1)-c4cc5c([nH]4)C(CC=CC(N2)C)CNC5=O
Name: macrocyclic quinoxaline-pyrrolodihydropiperidinone
ChEMBL: CHEMBL3809691
ZINC: ZINC000150057420
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).