SEQ2FUN

BioLiP

PDB CCD ID: Q1N
Number of entries in BioLiP: 2
Chemical formula: C20 H27 N7 O5 S
InChI: InChI=1S/C20H27N7O5S/c1-15-12-16(32-25-15)13-19(28)24-17(20(29)23-7-5-21)14-33(30,31)27-10-8-26(9-11-27)18-4-2-3-6-22-18/h2-6,12,17,21H,7-11,13-14H2,1H3,(H,23,29)(H,24,28)/b21-5-/t17-/m0/s1
InChIKey: RJJWMSGSKPHRAN-NEEXXPDWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(on1)CC(=O)NC(CS(=O)(=O)N2CCN(CC2)c3ccccn3)C(=O)NCC=N
OpenEye OEToolkits 2.0.7[H]/N=C\CNC(=O)[C@H](CS(=O)(=O)N1CCN(CC1)c2ccccn2)NC(=O)Cc3cc(no3)C
CACTVS 3.385Cc1cc(CC(=O)N[CH](C[S](=O)(=O)N2CCN(CC2)c3ccccn3)C(=O)NCC=N)on1
CACTVS 3.385Cc1cc(CC(=O)N[C@@H](C[S](=O)(=O)N2CCN(CC2)c3ccccn3)C(=O)NCC=N)on1
Name:(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide
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).