SEQ2FUN

BioLiP

PDB CCD ID: A1AR8
Number of entries in BioLiP: 1
Chemical formula: C16 H15 Cl N2 O3
InChI: InChI=1S/C16H15ClN2O3/c1-22-16(21)8-7-15(20)19(13-5-3-2-4-6-13)14-9-12(17)10-18-11-14/h2-6,9-11H,7-8H2,1H3
InChIKey: OTPNURLBESHVKM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)CCC(=O)N(c1ccccc1)c2cncc(Cl)c2
OpenEye OEToolkits 2.0.7COC(=O)CCC(=O)N(c1ccccc1)c2cc(cnc2)Cl
ACDLabs 12.01Clc1cc(cnc1)N(C(=O)CCC(=O)OC)c1ccccc1
Name:methyl 4-[(5-chloropyridin-3-yl)(phenyl)amino]-4-oxobutanoate
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).