SEQ2FUN

BioLiP

PDB CCD ID: A1MAM
Number of entries in BioLiP: 1
Chemical formula: C23 H28 F3 N7 O5 S
InChI: InChI=1S/C23H28F3N7O5S/c1-13(2)38-22-16(10-27)8-17(11-28-22)18-9-20(30-33(18)23(24,25)26)29-21(35)19-12-31(39(36,37)14(3)4)6-7-32(19)15(5)34/h8-9,11,13-14,19H,6-7,12H2,1-5H3,(H,29,30,35)/t19-/m1/s1
InChIKey: MMBYKFKDCXWASK-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Oc1c(cc(cn1)c2cc(nn2C(F)(F)F)NC(=O)[C@H]3CN(CCN3C(=O)C)S(=O)(=O)C(C)C)C#N
CACTVS 3.385CC(C)Oc1ncc(cc1C#N)c2cc(NC(=O)[CH]3CN(CCN3C(C)=O)[S](=O)(=O)C(C)C)nn2C(F)(F)F
CACTVS 3.385CC(C)Oc1ncc(cc1C#N)c2cc(NC(=O)[C@H]3CN(CCN3C(C)=O)[S](=O)(=O)C(C)C)nn2C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)Oc1c(cc(cn1)c2cc(nn2C(F)(F)F)NC(=O)C3CN(CCN3C(=O)C)S(=O)(=O)C(C)C)C#N
Name:(2~{R})-~{N}-[5-(5-cyano-6-propan-2-yloxy-pyridin-3-yl)-1-(trifluoromethyl)pyrazol-3-yl]-1-ethanoyl-4-propan-2-ylsulfonyl-piperazine-2-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).