SEQ2FUN

BioLiP

PDB CCD ID: T26
Number of entries in BioLiP: 1
Chemical formula: C23 H21 N3 O6 S2
InChI: InChI=1S/C23H21N3O6S2/c27-19(28)9-8-17(22(31)32)25-20(29)15-2-1-3-16(11-15)24-12-14-6-4-13(5-7-14)10-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/b18-10-/t17-/m1/s1
InChIKey: ZDOPULPHJIBVJX-RMFUMNGISA-N
SMILES:
SoftwareSMILES
CACTVS 3.352OC(=O)CC[CH](NC(=O)c1cccc(NCc2ccc(cc2)C=C3SC(=S)NC3=O)c1)C(O)=O
OpenEye OEToolkits 1.6.1c1cc(cc(c1)NCc2ccc(cc2)\C=C/3\C(=O)NC(=S)S3)C(=O)N[C@H](CCC(=O)O)C(=O)O
OpenEye OEToolkits 1.6.1c1cc(cc(c1)NCc2ccc(cc2)C=C3C(=O)NC(=S)S3)C(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.352OC(=O)CC[C@@H](NC(=O)c1cccc(NCc2ccc(cc2)\C=C3/SC(=S)NC3=O)c1)C(O)=O
Name:(2R)-2-[[3-[[4-[(Z)-(4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL]METHYLAMINO]PHENYL]CARBONYLAMINO]PENTANEDIOIC ACID
ChEMBL: CHEMBL2151317
ZINC: ZINC000095573622
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).