BioLiP

PDB

BioLiP

PDB CCD ID:

8QU

Number of entries in BioLiP:

Chemical formula:

C12 H12 N4 O5

InChI:

InChI=1S/C12H12N4O5/c17-12(18)7-2-1-5-15(6-7)8-3-4-9(16(19)20)11-10(8)13-21-14-11/h3-4,7H,1-2,5-6H2,(H,17,18)/t7-/m0/s1

InChIKey:

OUFPFDCBWRREOT-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c2c(c1N3CCCC(C3)C(=O)O)non2)[N+](=O)[O-]
OpenEye OEToolkits 2.0.7	c1cc(c2c(c1N3CCC[C@@H](C3)C(=O)O)non2)[N+](=O)[O-]
CACTVS 3.385	OC(=O)[C@H]1CCCN(C1)c2ccc(c3nonc23)[N+]([O-])=O
CACTVS 3.385	OC(=O)[CH]1CCCN(C1)c2ccc(c3nonc23)[N+]([O-])=O

Name:

(3S)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidine-3-carboxylic 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).