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BioLiP

PDB CCD ID: 7QG
Number of entries in BioLiP: 2
Chemical formula: C26 H49 N11 O6
InChI: InChI=1S/C26H49N11O6/c27-11-4-1-7-17-23(41)32-13-6-3-9-18(37-26(29)30)24(42)34-16-22(40)33-15-21(39)31-14-10-20(38)35-19(25(43)36-17)8-2-5-12-28/h17-19H,1-16,27-28H2,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)(H,36,43)(H4,29,30,37)/t17-,18+,19-/m0/s1
InChIKey: XSPDUESCUCXBJJ-OTWHNJEPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCNC(=O)CNC(=O)CNC1=O)CCCCN)CCCCN
CACTVS 3.385NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)CCNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N
OpenEye OEToolkits 2.0.7C1CCNC(=O)C(NC(=O)C(NC(=O)CCNC(=O)CNC(=O)CNC(=O)C(C1)NC(=N)N)CCCCN)CCCCN
CACTVS 3.385NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CCNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N
Name:1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]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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