SEQ2FUN

BioLiP

PDB CCD ID: A1B88
Number of entries in BioLiP: 2
Chemical formula: C23 H22 Cl N3 O3
InChI: InChI=1S/C23H22ClN3O3/c24-19-12-18(22(28)26-20-8-4-7-16(11-20)9-10-25)13-21(14-19)27-23(29)30-15-17-5-2-1-3-6-17/h1-8,11-14H,9-10,15,25H2,(H,26,28)(H,27,29)
InChIKey: SZPWXNMMDXBSSA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)COC(=O)Nc2cc(cc(c2)Cl)C(=O)Nc3cccc(c3)CCN
ACDLabs 14.52Clc1cc(cc(NC(=O)OCc2ccccc2)c1)C(=O)Nc1cc(CCN)ccc1
CACTVS 3.385NCCc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
Name:benzyl (3-{[3-(2-aminoethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate
ChEMBL: CHEMBL5605060
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).