BioLiP

PDB

BioLiP

PDB CCD ID:

OUI

Number of entries in BioLiP:

Chemical formula:

C7 H16 N2 O2

InChI:

InChI=1S/C7H16N2O2/c1-3-5(2)6(8)4-9-7(10)11/h5-6,9H,3-4,8H2,1-2H3,(H,10,11)/t5-,6+/m0/s1

InChIKey:

XHOVPUFCTDLSHX-NTSWFWBYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(C)C(CNC(=O)O)N
CACTVS 3.385	CC[CH](C)[CH](N)CNC(O)=O
OpenEye OEToolkits 2.0.6	CC[C@H](C)[C@@H](CNC(=O)O)N
CACTVS 3.385	CC[C@H](C)[C@H](N)CNC(O)=O

Name:

[(2~{S},3~{S})-2-azanyl-3-methyl-pentyl]carbamic 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).