SEQ2FUN

BioLiP

PDB CCD ID: OJJ
Number of entries in BioLiP: 1
Chemical formula: C17 H23 N3 O3
InChI: InChI=1S/C17H23N3O3/c1-23-17(22)20(12-14-7-3-2-4-8-14)10-6-5-9-16-18-11-15(13-21)19-16/h2-4,7-8,11,21H,5-6,9-10,12-13H2,1H3,(H,18,19)
InChIKey: GXQBRZBQKFIKRS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)N(CCCCc1[nH]cc(CO)n1)Cc2ccccc2
ACDLabs 12.01OCc2cnc(CCCCN(Cc1ccccc1)C(OC)=O)n2
OpenEye OEToolkits 2.0.7COC(=O)N(CCCCc1[nH]cc(n1)CO)Cc2ccccc2
Name:methyl benzyl{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate
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).