SEQ2FUN

BioLiP

PDB CCD ID: 0VD
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N3 O2
InChI: InChI=1S/C20H21N3O2/c21-19(11-17-12-22-14-23-17)20(24)10-15-6-8-18(9-7-15)25-13-16-4-2-1-3-5-16/h1-9,12,14,19H,10-11,13,21H2,(H,22,23)/t19-/m0/s1
InChIKey: JPAWSYOZOLVNBT-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[CH](Cc1c[nH]cn1)C(=O)Cc2ccc(OCc3ccccc3)cc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)COc2ccc(cc2)CC(=O)[C@H](Cc3c[nH]cn3)N
OpenEye OEToolkits 1.7.6c1ccc(cc1)COc2ccc(cc2)CC(=O)C(Cc3c[nH]cn3)N
CACTVS 3.370N[C@@H](Cc1c[nH]cn1)C(=O)Cc2ccc(OCc3ccccc3)cc2
ACDLabs 12.01O=C(C(N)Cc1ncnc1)Cc3ccc(OCc2ccccc2)cc3
Name:(3S)-3-amino-1-[4-(benzyloxy)phenyl]-4-(1H-imidazol-4-yl)butan-2-one
ChEMBL: CHEMBL1186772
ZINC: ZINC000028647726
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).