BioLiP

PDB

BioLiP

PDB CCD ID:

A1D5F

Number of entries in BioLiP:

Chemical formula:

C18 H22 N2 O3

InChI:

InChI=1S/C18H22N2O3/c19-16-7-3-14(4-8-16)13-15-5-9-17(10-6-15)20-18(22)23-12-2-1-11-21/h3-10,21H,1-2,11-13,19H2,(H,20,22)

InChIKey:

UWOCPQGJYMGPEI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1Cc2ccc(cc2)NC(=O)OCCCCO)N
CACTVS 3.385	Nc1ccc(Cc2ccc(NC(=O)OCCCCO)cc2)cc1

Name:

4-oxidanylbutyl ~{N}-[4-[(4-aminophenyl)methyl]phenyl]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).