SEQ2FUN

BioLiP

PDB CCD ID: VN6
Number of entries in BioLiP: 1
Chemical formula: C30 H37 N9 O5 S2
InChI: InChI=1S/C30H37N9O5S2/c1-21-14-25(17-32)35-30(33-21)38-10-12-39(13-11-38)46(43,44)26-7-5-24(6-8-26)34-29(40)27-15-22(18-37-19-23(16-31)20-37)4-9-28(27)36(2)45(3,41)42/h4-9,14-15,23H,10-13,16,18-20,31H2,1-3H3,(H,34,40)
InChIKey: YZXAAZBUIFNWLC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(c1ccc(CN2CC(CN)C2)cc1C(=O)Nc3ccc(cc3)[S](=O)(=O)N4CCN(CC4)c5nc(C)cc(n5)C#N)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)N2CCN(CC2)S(=O)(=O)c3ccc(cc3)NC(=O)c4cc(ccc4N(C)S(=O)(=O)C)CN5CC(C5)CN)C#N
Name:5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
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).