BioLiP

PDB

BioLiP

PDB CCD ID:

3B3

Number of entries in BioLiP:

Chemical formula:

C12 H14 N4 O3

InChI:

InChI=1S/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/t8-/m0/s1

InChIKey:

MBZPCTWLFNYBND-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC[CH](O)CNc1ccc(c2cccnc12)[N+]([O-])=O
CACTVS 3.341	NC[C@H](O)CNc1ccc(c2cccnc12)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	c1cc2c(ccc(c2nc1)NCC(CN)O)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0	c1cc2c(ccc(c2nc1)NC[C@H](CN)O)[N+](=O)[O-]
ACDLabs 10.04	[O-][N+](=O)c1ccc(NCC(O)CN)c2ncccc12

Name:

(2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL

DrugBank:

DB07037

ZINC:

ZINC000004046654

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).