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BioLiP

PDB CCD ID: 0K0
Number of entries in BioLiP: 1
Chemical formula: C18 H24 N6 O3 S
InChI: InChI=1S/C18H24N6O3S/c1-28(26,27)24-14-4-2-3-13(9-14)15-11-21-17(19)16(23-15)18(25)22-10-12-5-7-20-8-6-12/h2-4,9,11-12,20,24H,5-8,10H2,1H3,(H2,19,21)(H,22,25)
InChIKey: UCJDFWBCXROCMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CS(=O)(=O)Nc1cccc(c1)c2cnc(c(n2)C(=O)NCC3CCNCC3)N
ACDLabs 12.01O=S(=O)(Nc1cccc(c1)c3nc(C(=O)NCC2CCNCC2)c(nc3)N)C
CACTVS 3.370C[S](=O)(=O)Nc1cccc(c1)c2cnc(N)c(n2)C(=O)NCC3CCNCC3
Name:3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide
ChEMBL: CHEMBL2017998
ZINC: ZINC000084635764
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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