BioLiP

PDB

BioLiP

PDB CCD ID:

DE7

Number of entries in BioLiP:

Chemical formula:

C12 H17 N3 O3

InChI:

InChI=1S/C12H17N3O3/c16-8-9-3-4-10(6-12(9)15(17)18)14-11-2-1-5-13-7-11/h3-4,6,11,13-14,16H,1-2,5,7-8H2/t11-/m0/s1

InChIKey:

UMHUFFXXYSYMND-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCc1ccc(N[C@H]2CCCNC2)cc1[N+]([O-])=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1NC2CCCNC2)[N+](=O)[O-])CO
OpenEye OEToolkits 2.0.7	c1cc(c(cc1N[C@H]2CCCNC2)[N+](=O)[O-])CO
CACTVS 3.385	OCc1ccc(N[CH]2CCCNC2)cc1[N+]([O-])=O
ACDLabs 12.01	[O-][N+](=O)c1cc(NC2CCCNC2)ccc1CO

Name:

(2-nitro-4-{[(3S)-piperidin-3-yl]amino}phenyl)methanol

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).