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BioLiP

PDB CCD ID: KJ4
Number of entries in BioLiP: 1
Chemical formula: C24 H46 N10
InChI: InChI=1S/C24H46N10/c1-31(15-17-32-14-12-30-23(32)27)16-18-33-19-21(10-5-11-29-22(25)26)34(24(33)28)13-6-9-20-7-3-2-4-8-20/h12,14,20-21,28H,2-11,13,15-19H2,1H3,(H2,27,30)(H4,25,26,29)/b28-24-/t21-/m0/s1
InChIKey: LDGRSKSJJICZTA-QTEAAIINSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C\1/N(C[C@@H](N1CCCC2CCCCC2)CCCN/C(=N/[H])/N)CCN(C)CCn3ccnc3N
CACTVS 3.385CN(CCN1C[CH](CCCNC(N)=N)N(CCCC2CCCCC2)C1=N)CCn3ccnc3N
ACDLabs 12.01C(CCC2CN(CCN(C)CCn1ccnc1N)\C(=N)N2CCCC3CCCCC3)N\C(=N)N
CACTVS 3.385CN(CCN1C[C@H](CCCNC(N)=N)N(CCCC2CCCCC2)C1=N)CCn3ccnc3N
OpenEye OEToolkits 2.0.6CN(CCn1ccnc1N)CCN2CC(N(C2=N)CCCC3CCCCC3)CCCNC(=N)N
Name:N-{3-[(2Z,4S)-1-(2-{[2-(2-amino-1H-imidazol-1-yl)ethyl](methyl)amino}ethyl)-3-(3-cyclohexylpropyl)-2-iminoimidazolidin-4-yl]propyl}guanidine
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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