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BioLiP

PDB CCD ID: IXU
Number of entries in BioLiP: 2
Chemical formula: C21 H44 N8 O3
InChI: InChI=1S/C21H44N8O3/c1-2-18(30)28-17(11-5-7-13-23)20(32)29-16(10-4-6-12-22)19(31)26-14-8-3-9-15-27-21(24)25/h16-17H,2-15,22-23H2,1H3,(H,26,31)(H,28,30)(H,29,32)(H4,24,25,27)/t16-,17-/m0/s1
InChIKey: SINLQTCMIZAAEG-IRXDYDNUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCCCCCNC(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NCCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC
CACTVS 3.385CCC(=O)N[CH](CCCCN)C(=O)N[CH](CCCCN)C(=O)NCCCCCNC(N)=N
CACTVS 3.385CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCNC(N)=N
Name:(2~{S})-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-(5-carbamimidamidopentylamino)-1-oxidanylidene-hexan-2-yl]-2-(propanoylamino)hexanamide
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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