SEQ2FUN

BioLiP

PDB CCD ID: 443
Number of entries in BioLiP: 1
Chemical formula: C22 H26 Cl N3 O5 S
InChI: InChI=1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1
InChIKey: GEHAEMCVKDPMKO-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352O[C@H](C[S](=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)N3CC[C@@H](CC3)N4CCCNC4=O
OpenEye OEToolkits 1.7.0c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)C[C@H](C(=O)N3CCC(CC3)N4CCCNC4=O)O
CACTVS 3.352O[CH](C[S](=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)N3CC[CH](CC3)N4CCCNC4=O
OpenEye OEToolkits 1.7.0c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)CC(C(=O)N3CCC(CC3)N4CCCNC4=O)O
Name:1-(1-{(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl}piperidin-4-yl)tetrahydropyrimidin-2(1H)-one
ChEMBL: CHEMBL1095032
DrugBank: DB11984
ZINC: ZINC000013986542
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).