SEQ2FUN

BioLiP

PDB CCD ID: DT0
Number of entries in BioLiP: 1
Chemical formula: C32 H54 N10 O5
InChI: InChI=1S/C32H54N10O5/c33-15-4-1-11-24-29(45)37-17-6-3-13-25(42-32(35)36)30(46)38-18-8-14-27(43)39-21-23-10-7-9-22(19-23)20-28(44)40-26(31(47)41-24)12-2-5-16-34/h7,9-10,19,24-26H,1-6,8,11-18,20-21,33-34H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H4,35,36,42)/t24-,25+,26-/m0/s1
InChIKey: YJXCERDQNKQGCK-NXCFDTQHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2cc(c1)CNC(=O)CCCNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CCCCN)CCCCN)NC(=N)N
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)CCCNC1=O)CCCCN)CCCCN
CACTVS 3.385NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CCCNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c2
CACTVS 3.385NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CCCNC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)NC(N)=N)c2
Name:1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-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).