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BioLiP

PDB CCD ID: MD2
Number of entries in BioLiP: 4
Chemical formula: C12 H20 N2
InChI: InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2
InChIKey: IKSQCMLJDHRWOA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04C(=C\CNCCCCNC/C=C=C)=C
OpenEye OEToolkits 1.5.0C=C=CCNCCCCNCC=C=C
CACTVS 3.341[CH2]=[C]=[CH]CNCCCCNC[CH]=[C]=[CH2]
Name:N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE;
MDL72527
ChEMBL: CHEMBL417844
DrugBank: DB04188
ZINC: ZINC000003874176
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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