BioLiP

PDB

BioLiP

PDB CCD ID:

EZG

Number of entries in BioLiP:

Chemical formula:

C15 H19 N5 O5

InChI:

InChI=1S/C15H19N5O5/c16-12(5-10-6-17-8-18-10)15(23)19-13(7-21)14(22)9-1-3-11(4-2-9)20(24)25/h1-4,6,8,12-14,21-22H,5,7,16H2,(H,17,18)(H,19,23)/t12-,13+,14+/m0/s1

InChIKey:

MMDMFLDVXHCRMV-BFHYXJOUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(C(CO)NC(=O)C(Cc2c[nH]cn2)N)O)[N+](=O)[O-]
OpenEye OEToolkits 2.0.6	c1cc(ccc1[C@H]([C@@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)N)O)[N+](=O)[O-]
ACDLabs 12.01	c2(CC(N)C(NC(C(c1ccc([N+]([O-])=O)cc1)O)CO)=O)ncnc2
CACTVS 3.385	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)[C@H](O)c2ccc(cc2)[N+]([O-])=O
CACTVS 3.385	N[CH](Cc1c[nH]cn1)C(=O)N[CH](CO)[CH](O)c2ccc(cc2)[N+]([O-])=O

Name:

N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-histidinamide

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).