SEQ2FUN

BioLiP

PDB CCD ID: DUE
Number of entries in BioLiP: 2
Chemical formula: C26 H28 N6 O6 S2
InChI: InChI=1S/C26H28N6O6S2/c27-14-15-3-5-16(6-4-15)18-12-17-7-10-38-22(17)21(13-18)40(36,37)32-19-8-11-39-23(19)24(33)31-20(25(34)35)2-1-9-30-26(28)29/h3-8,10-13,20,32H,1-2,9,14,27H2,(H,31,33)(H,34,35)(H4,28,29,30)/t20-/m0/s1
InChIKey: PVMUKISUHFBKET-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)c1c(ccs1)NS(=O)(=O)c2cc(cc3c2occ3)c4ccc(cc4)CN
CACTVS 3.385NCc1ccc(cc1)c2cc3ccoc3c(c2)[S](=O)(=O)Nc4ccsc4C(=O)N[CH](CCCNC(N)=N)C(O)=O
CACTVS 3.385NCc1ccc(cc1)c2cc3ccoc3c(c2)[S](=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1CN)c2cc3ccoc3c(c2)S(=O)(=O)Nc4ccsc4C(=O)NC(CCCNC(=N)N)C(=O)O
Name:(2~{S})-2-[[3-[[5-[4-(aminomethyl)phenyl]-1-benzofuran-7-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid
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).