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BioLiP

PDB CCD ID: KNR
Number of entries in BioLiP: 2
Chemical formula: C30 H49 N9 O5
InChI: InChI=1S/C30H49N9O5/c1-2-3-11-22-27(42)34-15-7-5-13-23(39-30(32)33)28(43)36-19-26(41)35-18-21-10-8-9-20(16-21)17-25(40)37-24(29(44)38-22)12-4-6-14-31/h8-10,16,22-24H,2-7,11-15,17-19,31H2,1H3,(H,34,42)(H,35,41)(H,36,43)(H,37,40)(H,38,44)(H4,32,33,39)/t22-,23+,24-/m0/s1
InChIKey: FYKKPXKNPQGZNM-VXNXHJTFSA-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)Cc2cccc(c2)CNC(=O)CNC1=O)CCCCN)CCCC
OpenEye OEToolkits 2.0.7CCCCC1C(=O)NCCCCC(C(=O)NCC(=O)NCc2cccc(c2)CC(=O)NC(C(=O)N1)CCCCN)NC(=N)N
CACTVS 3.385CCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)c2
CACTVS 3.385CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c2
Name:1-[(8~{R},15~{S},18~{S})-18-(4-azanylbutyl)-15-butyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(26),22,24-trien-8-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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