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BioLiP

PDB CCD ID: BUM
Number of entries in BioLiP: 2
Chemical formula: C7 H16 N2 O
InChI: InChI=1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1
InChIKey: BPKJNEIOHOEWLO-RXMQYKEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)C(C(=O)NC)N
CACTVS 3.341CNC(=O)[CH](N)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)[C@@H](C(=O)NC)N
CACTVS 3.341CNC(=O)[C@@H](N)C(C)(C)C
ACDLabs 10.04O=C(NC)C(N)C(C)(C)C
Name:2-AMINO-N,3,3-TRIMETHYLBUTANAMIDE
DrugBank: DB01949
ZINC: ZINC000002568180
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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