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BioLiP

PDB CCD ID: M3B
Number of entries in BioLiP: 1
Chemical formula: C8 H22 N4 O
InChI: InChI=1S/C8H22N4O/c1-13-7-6-12-8(10)11-5-3-2-4-9/h8,11-12H,2-7,9-10H2,1H3/t8-/m0/s1
InChIKey: HBYRDDGQNQMGCZ-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCN[CH](N)NCCCCN
OpenEye OEToolkits 2.0.7COCCNC(N)NCCCCN
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COCCN[C@@H](N)NCCCCN
Name:(1~{S})-~{N}'-(4-azanylbutyl)-~{N}"-(2-methoxyethyl)methanetriamine
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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