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BioLiP

PDB CCD ID: CKC
Number of entries in BioLiP: 1
Chemical formula: C7 H16 N2 O
InChI: InChI=1S/C7H16N2O/c1-6(10)7(9)4-2-3-5-8/h7H,2-5,8-9H2,1H3/t7-/m0/s1
InChIKey: FADKJNSSIWTVAI-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C)C(N)CCCCN
OpenEye OEToolkits 1.7.6CC(=O)C(CCCCN)N
OpenEye OEToolkits 1.7.6CC(=O)[C@H](CCCCN)N
CACTVS 3.385CC(=O)[CH](N)CCCCN
CACTVS 3.385CC(=O)[C@@H](N)CCCCN
Name:(3S)-3,7-diaminoheptan-2-one
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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