SEQ2FUN

BioLiP

PDB CCD ID: AR2
Number of entries in BioLiP: 0
Chemical formula: C14 H17 N5 O3 S
InChI: InChI=1S/C14H17N5O3S/c15-8(2-1-5-18-14(16)17)11(20)12-19-9-4-3-7(13(21)22)6-10(9)23-12/h3-4,6,8H,1-2,5,15H2,(H,21,22)(H4,16,17,18)/t8-/m0/s1
InChIKey: FNGTVLJWXRDWAE-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[C@@H](CCCNC(N)=N)C(=O)c1sc2cc(ccc2n1)C(O)=O
ACDLabs 12.01O=C(O)c1ccc2nc(sc2c1)C(=O)C(N)CCCNC(=[N@H])N
OpenEye OEToolkits 1.7.0c1cc2c(cc1C(=O)O)sc(n2)C(=O)C(CCCNC(=N)N)N
OpenEye OEToolkits 1.7.0[H]/N=C(\N)/NCCC[C@@H](C(=O)c1nc2ccc(cc2s1)C(=O)O)N
CACTVS 3.370N[CH](CCCNC(N)=N)C(=O)c1sc2cc(ccc2n1)C(O)=O
Name:ARGINYL-BENZOTHIAZOLE-6-CARBOXYLIC ACID
ZINC: ZINC000034931328
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).