SEQ2FUN

BioLiP

PDB CCD ID: A1B86
Number of entries in BioLiP: 1
Chemical formula: C23 H22 Cl N3 O3
InChI: InChI=1S/C23H22ClN3O3/c1-15(25)17-7-9-20(10-8-17)26-22(28)18-11-19(24)13-21(12-18)27-23(29)30-14-16-5-3-2-4-6-16/h2-13,15H,14,25H2,1H3,(H,26,28)(H,27,29)/t15-/m1/s1
InChIKey: APASUVIWXFRLJS-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](N)c1ccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1
ACDLabs 14.52Clc1cc(cc(NC(=O)OCc2ccccc2)c1)C(=O)Nc1ccc(cc1)C(C)N
OpenEye OEToolkits 3.1.0.0CC(c1ccc(cc1)NC(=O)c2cc(cc(c2)Cl)NC(=O)OCc3ccccc3)N
OpenEye OEToolkits 3.1.0.0C[C@H](c1ccc(cc1)NC(=O)c2cc(cc(c2)Cl)NC(=O)OCc3ccccc3)N
CACTVS 3.385C[CH](N)c1ccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1
Name:benzyl [3-({4-[(1R)-1-aminoethyl]phenyl}carbamoyl)-5-chlorophenyl]carbamate
ChEMBL: CHEMBL5605598
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).