SEQ2FUN

BioLiP

PDB CCD ID: KZI
Number of entries in BioLiP: 1
Chemical formula: C19 H26 N6 O3
InChI: InChI=1S/C19H26N6O3/c1-27-12-7-11(8-13(9-12)28-2)23-19-17(18(21)26)22-10-16(25-19)24-15-6-4-3-5-14(15)20/h7-10,14-15H,3-6,20H2,1-2H3,(H2,21,26)(H2,23,24,25)/t14-,15+/m0/s1
InChIKey: QWHIZRAQVGLTOV-LSDHHAIUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1cc(cc(c1)OC)Nc2c(ncc(n2)N[C@@H]3CCCC[C@@H]3N)C(=O)N
CACTVS 3.352COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)cc(OC)c1
CACTVS 3.352COc1cc(Nc2nc(N[CH]3CCCC[CH]3N)cnc2C(N)=O)cc(OC)c1
OpenEye OEToolkits 1.7.0COc1cc(cc(c1)OC)Nc2c(ncc(n2)NC3CCCCC3N)C(=O)N
Name:5-{[(1R,2S)-2-aminocyclohexyl]amino}-3-[(3,5-dimethoxyphenyl)amino]pyrazine-2-carboxamide
ZINC: ZINC000003994671
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).