SEQ2FUN

BioLiP

PDB CCD ID: MS9
Number of entries in BioLiP: 2
Chemical formula: C8 H8 Cl N O2
InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3
InChIKey: YPSSCICDVDOEAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COC(=O)c1ccc(Cl)cc1N
ACDLabs 12.01Clc1cc(c(C(=O)OC)cc1)N
OpenEye OEToolkits 1.7.0COC(=O)c1ccc(cc1N)Cl
Name:methyl 2-amino-4-chlorobenzoate
ChEMBL: CHEMBL1234477
ZINC: ZINC000000152841
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).