SEQ2FUN

BioLiP

PDB CCD ID: A1CJP
Number of entries in BioLiP: 3
Chemical formula: C26 H24 Cl N3 O6
InChI: InChI=1S/C26H24ClN3O6/c1-16-10-23(30-36-16)26(34)29-20-5-3-4-17(11-20)7-9-24(32)28-21(15-31)12-18-6-8-19(22(27)13-18)14-25(33)35-2/h3-6,8,10-11,13,21,31H,12,14-15H2,1-2H3,(H,28,32)(H,29,34)/t21-/m0/s1
InChIKey: DCBGXBVZKIQSLL-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)Cc1ccc(C[CH](CO)NC(=O)C#Cc2cccc(NC(=O)c3cc(C)on3)c2)cc1Cl
CACTVS 3.385COC(=O)Cc1ccc(C[C@@H](CO)NC(=O)C#Cc2cccc(NC(=O)c3cc(C)on3)c2)cc1Cl
ACDLabs 14.52Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NC(Cc2ccc(CC(=O)OC)c(Cl)c2)CO)ccc1
OpenEye OEToolkits 3.1.0.0Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC(Cc3ccc(c(c3)Cl)CC(=O)OC)CO
OpenEye OEToolkits 3.1.0.0Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@@H](Cc3ccc(c(c3)Cl)CC(=O)OC)CO
Name:methyl {2-chloro-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).