BioLiP

PDB

BioLiP

PDB CCD ID:

OHV

Number of entries in BioLiP:

Chemical formula:

C16 H21 N3 O3

InChI:

InChI=1S/C16H21N3O3/c20-11-14-10-18-15(19-14)8-4-5-9-17-16(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,10,20H,4-5,8-9,11-12H2,(H,17,21)(H,18,19)

InChIKey:

NIZFBMMWDHTIBI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(CCCc1ncc(CO)n1)NC(=O)OCc2ccccc2
CACTVS 3.385	OCc1[nH]c(CCCCNC(=O)OCc2ccccc2)nc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COC(=O)NCCCCc2[nH]c(cn2)CO

Name:

benzyl {4-[5-(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).