BioLiP

PDB

BioLiP

PDB CCD ID:

JUU

Number of entries in BioLiP:

Chemical formula:

C18 H22 N2 O3

InChI:

InChI=1S/C18H22N2O3/c19-16(11-14-7-3-1-4-8-14)17(21)13-20(18(22)23)12-15-9-5-2-6-10-15/h1-10,16-17,21H,11-13,19H2,(H,22,23)/t16-,17+/m0/s1

InChIKey:

KDVNXIPFNGHIOW-DLBZAZTESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC(C(CN(Cc2ccccc2)C(=O)O)O)N
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C[C@@H]([C@@H](CN(Cc2ccccc2)C(=O)O)O)N
CACTVS 3.385	N[CH](Cc1ccccc1)[CH](O)CN(Cc2ccccc2)C(O)=O
CACTVS 3.385	N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc2ccccc2)C(O)=O

Name:

[(2~{R},3~{S})-3-azanyl-2-oxidanyl-4-phenyl-butyl]-(phenylmethyl)carbamic acid

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).