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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: A3M
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)N1CCCC1)N
ACDLabs 10.04O=C(N1CCCC1)C(N)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N1CCCC1)N
CACTVS 3.341CC(C)[CH](N)C(=O)N1CCCC1
CACTVS 3.341CC(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, Peter L 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).
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