SEQ2FUN

BioLiP

PDB CCD ID: A1CJO
Number of entries in BioLiP: 1
Chemical formula: C26 H23 F2 N3 O6
InChI: InChI=1S/C26H23F2N3O6/c1-15-8-23(31-37-15)26(35)30-18-5-3-4-16(9-18)6-7-24(33)29-19(14-32)10-17-11-21(27)20(22(28)12-17)13-25(34)36-2/h3-5,8-9,11-12,19,32H,10,13-14H2,1-2H3,(H,29,33)(H,30,35)/t19-/m0/s1
InChIKey: QQWQTAQLXYVABN-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC(Cc3cc(c(c(c3)F)CC(=O)OC)F)CO
CACTVS 3.385COC(=O)Cc1c(F)cc(C[CH](CO)NC(=O)C#Cc2cccc(NC(=O)c3cc(C)on3)c2)cc1F
OpenEye OEToolkits 3.1.0.0Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@@H](Cc3cc(c(c(c3)F)CC(=O)OC)F)CO
ACDLabs 14.52Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NC(Cc2cc(F)c(CC(=O)OC)c(F)c2)CO)ccc1
CACTVS 3.385COC(=O)Cc1c(F)cc(C[C@@H](CO)NC(=O)C#Cc2cccc(NC(=O)c3cc(C)on3)c2)cc1F
Name:methyl {2,6-difluoro-4-[(2S)-3-hydroxy-2-(3-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}prop-2-ynamido)propyl]phenyl}acetate
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).