SEQ2FUN

BioLiP

PDB CCD ID: BOF
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N5 O
InChI: InChI=1S/C23H25N5O/c1-14-5-8-19(9-6-14)28-16(3)24-25-22(28)17-7-12-20-21(13-17)27(18-10-11-18)15(2)23(29)26(20)4/h5-9,12-13,15,18H,10-11H2,1-4H3/t15-/m1/s1
InChIKey: FHWAFMUGPZBZHB-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)n2c(nnc2c3ccc4c(c3)N(C(C(=O)N4C)C)C5CC5)C
CACTVS 3.385C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4nnc(C)n4c5ccc(C)cc5
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)n2c(nnc2c3ccc4c(c3)N([C@@H](C(=O)N4C)C)C5CC5)C
CACTVS 3.385C[C@H]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4nnc(C)n4c5ccc(C)cc5
ACDLabs 12.01CN5c3c(cc(c1nnc(n1c2ccc(cc2)C)C)cc3)N(C4CC4)C(C)C5=O
Name:(3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one
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).