BioLiP

PDB

BioLiP

PDB CCD ID:

VLM

Number of entries in BioLiP:

Chemical formula:

C5 H12 N2 O

InChI:

InChI=1S/C5H12N2O/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H2,7,8)/t4-/m0/s1

InChIKey:

XDEHMKQLKPZERH-BYPYZUCNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C@H](N)C(N)=O
ACDLabs 10.04	O=C(N)C(N)C(C)C
OpenEye OEToolkits 1.7.5	CC(C)C(C(=O)N)N
OpenEye OEToolkits 1.7.5	CC(C)[C@@H](C(=O)N)N
CACTVS 3.385	CC(C)[CH](N)C(N)=O

Name:

VALINYLAMINE

ChEMBL:

CHEMBL1229079

ZINC:

ZINC000000399376

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).