SEQ2FUN

BioLiP

PDB CCD ID: LTQ
Number of entries in BioLiP: 2
Chemical formula: C16 H21 N5 O4 S2
InChI: InChI=1S/C16H21N5O4S2/c1-12-8-13(9-17)2-3-14(12)19-4-6-20(7-5-19)27(24,25)21-11-26-10-15(21)16(22)18-23/h2-3,8,15,23H,4-7,10-11H2,1H3,(H,18,22)/t15-/m1/s1
InChIKey: UGVOWFLXYXPRQV-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(ccc1N2CCN(CC2)S(=O)(=O)N3CSCC3C(=O)NO)C#N
ACDLabs 12.01O=C(NO)C1CSCN1S(=O)(N2CCN(CC2)c3c(cc(cc3)C#N)C)=O
CACTVS 3.385Cc1cc(ccc1N2CCN(CC2)[S](=O)(=O)N3CSC[C@@H]3C(=O)NO)C#N
CACTVS 3.385Cc1cc(ccc1N2CCN(CC2)[S](=O)(=O)N3CSC[CH]3C(=O)NO)C#N
OpenEye OEToolkits 1.9.2Cc1cc(ccc1N2CCN(CC2)S(=O)(=O)N3CSC[C@@H]3C(=O)NO)C#N
Name:(4S)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-N-hydroxy-1,3-thiazolidine-4-carboxamide
ChEMBL: CHEMBL3770935
ZINC: ZINC000263621088
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).