SEQ2FUN

BioLiP

PDB CCD ID: A1IAT
Number of entries in BioLiP: 3
Chemical formula: C27 H29 N7 O5 S2
InChI: InChI=1S/C27H29N7O5S2/c28-15-16-4-1-5-17(12-16)19-13-18-6-2-9-31-23(18)22(14-19)41(38,39)34-20-8-11-40-24(20)25(35)33-21(26(36)37)7-3-10-32-27(29)30/h1-2,4-6,8-9,11-14,21,34H,3,7,10,15,28H2,(H,33,35)(H,36,37)(H4,29,30,32)/t21-/m0/s1
InChIKey: FXBLSUJMVWPWDW-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCc1cccc(c1)c2cc3cccnc3c(c2)[S](=O)(=O)Nc4ccsc4C(=O)N[CH](CCCNC(N)=N)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2cc3cccnc3c(c2)S(=O)(=O)Nc4ccsc4C(=O)NC(CCCNC(=N)N)C(=O)O)CN
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)c1c(ccs1)NS(=O)(=O)c2cc(cc3c2nccc3)c4cccc(c4)CN
CACTVS 3.385NCc1cccc(c1)c2cc3cccnc3c(c2)[S](=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Name:(2~{S})-2-[[3-[[6-[3-(aminomethyl)phenyl]quinolin-8-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).