SEQ2FUN

BioLiP

PDB CCD ID: PN0
Number of entries in BioLiP: 8
Chemical formula: C18 H21 N3 O5 S2
InChI: InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
InChIKey: YKPYIPVDTNNYCN-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1(C(N(CCS1)S(=O)(=O)c2ccc(cc2)Oc3ccncc3)C(=O)NO)C
ACDLabs 12.01O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c3ccc(Oc2ccncc2)cc3
CACTVS 3.370CC1(C)SCCN([C@H]1C(=O)NO)[S](=O)(=O)c2ccc(Oc3ccncc3)cc2
OpenEye OEToolkits 1.7.0CC1([C@@H](N(CCS1)S(=O)(=O)c2ccc(cc2)Oc3ccncc3)C(=O)NO)C
CACTVS 3.370CC1(C)SCCN([CH]1C(=O)NO)[S](=O)(=O)c2ccc(Oc3ccncc3)cc2
Name:Prinomastat;
(3S)-N-hydroxy-2,2-dimethyl-4-{[4-(pyridin-4-yloxy)phenyl]sulfonyl}thiomorpholine-3-carboxamide
ChEMBL: CHEMBL75094
DrugBank: DB05100
ZINC: ZINC000000580328
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).