SEQ2FUN

BioLiP

PDB CCD ID: JVC
Number of entries in BioLiP: 2
Chemical formula: C34 H50 N10 O5
InChI: InChI=1S/C34H50N10O5/c35-13-3-1-11-27-33(49)43-28(17-22-7-5-9-24(15-22)19-36)32(48)39-14-4-2-12-26(44-34(37)38)31(47)41-21-30(46)40-20-25-10-6-8-23(16-25)18-29(45)42-27/h5-10,15-16,26-28H,1-4,11-14,17-21,35-36H2,(H,39,48)(H,40,46)(H,41,47)(H,42,45)(H,43,49)(H4,37,38,44)/t26-,27+,28+/m1/s1
InChIKey: INGPJUUGYREBHI-PKTNWEFCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC(=O)[C@H](Cc3cccc(CN)c3)NC1=O)NC(N)=N)c2
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)Cc3cccc(c3)CN
OpenEye OEToolkits 2.0.7c1cc2cc(c1)CNC(=O)CNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CCCCN)Cc3cccc(c3)CN)NC(=N)N
CACTVS 3.385NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)[CH](CCCCNC(=O)[CH](Cc3cccc(CN)c3)NC1=O)NC(N)=N)c2
Name:1-[(8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).