BioLiP

PDB

BioLiP

PDB CCD ID:

UM2

Number of entries in BioLiP:

Chemical formula:

C7 H16 N2 O

InChI:

InChI=1S/C7H16N2O/c1-3-4-5-9-7(10)6(2)8/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-/m0/s1

InChIKey:

XXYQJGUBGFEJMV-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCNC(=O)C(C)N
CACTVS 3.341	CCCCNC(=O)[CH](C)N
ACDLabs 10.04	O=C(NCCCC)C(N)C
CACTVS 3.341 OpenEye OEToolkits 1.5.0	CCCCNC(=O)[C@H](C)N

Name:

(2S)-2-amino-N-butyl-propanamide;
N-butyl-L-alaninamide

ZINC:

ZINC000011957321

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).