SEQ2FUN

BioLiP

PDB CCD ID: A1JPS
Number of entries in BioLiP: 4
Chemical formula: C22 H24 N8 O3
InChI: InChI=1S/C22H24N8O3/c1-12-18(30-33-29-12)22(32)24-19(13-7-3-2-4-8-13)20-23-17(26-27-20)11-16-14-9-5-6-10-15(14)21(31)28-25-16/h5-6,9-10,13,19H,2-4,7-8,11H2,1H3,(H,24,32)(H,28,31)(H,23,26,27)/t19-/m0/s1
InChIKey: IEMMOKAYMRXUHA-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(non1)C(=O)N[C@H](c2[nH]nc(n2)CC3=NNC(=O)c4c3cccc4)C5CCCCC5
CACTVS 3.385Cc1nonc1C(=O)N[C@@H](C2CCCCC2)c3[nH]nc(CC4=NNC(=O)c5ccccc45)n3
CACTVS 3.385Cc1nonc1C(=O)N[CH](C2CCCCC2)c3[nH]nc(CC4=NNC(=O)c5ccccc45)n3
OpenEye OEToolkits 2.0.7Cc1c(non1)C(=O)NC(c2[nH]nc(n2)CC3=NNC(=O)c4c3cccc4)C5CCCCC5
Name:~{N}-[(~{S})-cyclohexyl-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]-1~{H}-1,2,4-triazol-5-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-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).