BioLiP

PDB

BioLiP

PDB CCD ID:

OAQ

Number of entries in BioLiP:

Chemical formula:

C14 H21 N3 O3

InChI:

InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/t12-/m0/s1

InChIKey:

XCGYUJZMCCFSRP-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)NC[C@@H]1CCc2cc(c(cc2N1)[N+](=O)[O-])CO
ACDLabs 12.01	[O-][N+](=O)c1c(cc2c(c1)NC(CC2)CNC(C)C)CO
OpenEye OEToolkits 1.7.6	CC(C)NCC1CCc2cc(c(cc2N1)[N+](=O)[O-])CO
CACTVS 3.385	CC(C)NC[CH]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O
CACTVS 3.385	CC(C)NC[C@@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O

Name:

{(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol;
Oxamniquine

ZINC:

ZINC000000896836

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).