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BioLiP

PDB CCD ID: UM2
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)N
CACTVS 3.341CCCCNC(=O)[CH](C)N
ACDLabs 10.04O=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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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