BioLiP

PDB

BioLiP

PDB CCD ID:

A3M

Number of entries in BioLiP:

Chemical formula:

C9 H18 N2 O

InChI:

InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1

InChIKey:

IHBAVXVTGLANPI-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C(C(=O)N1CCCC1)N
ACDLabs 10.04	O=C(N1CCCC1)C(N)C(C)C
OpenEye OEToolkits 1.5.0	CC(C)[C@@H](C(=O)N1CCCC1)N
CACTVS 3.341	CC(C)[CH](N)C(=O)N1CCCC1
CACTVS 3.341	CC(C)[C@H](N)C(=O)N1CCCC1

Name:

2-AMINO-3-METHYL-1-PYRROLIDIN-1-YL-BUTAN-1-ONE

ChEMBL:

CHEMBL383705

DrugBank:

DB01884

ZINC:

ZINC000000007335

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).