BioLiP

PDB

BioLiP

PDB CCD ID:

NBT

Number of entries in BioLiP:

Chemical formula:

C4 H9 N O2

InChI:

InChI=1S/C4H9NO2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3/t4-/m0/s1

InChIKey:

SUGZATOHBPXTDV-BYPYZUCNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCC(C)[N+](=O)[O-]
CACTVS 3.341	CC[C@H](C)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	CC[C@H](C)[N+](=O)[O-]
ACDLabs 10.04	[O-][N+](=O)C(C)CC
CACTVS 3.341	CC[CH](C)[N+]([O-])=O

Name:

(2S)-2-NITROBUTANE

ZINC:

ZINC000002034490

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).