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BioLiP

PDB CCD ID: P35
Number of entries in BioLiP: 1
Chemical formula: C19 H23 N3 O4 S
InChI: InChI=1S/C19H23N3O4S/c23-17-3-4-19(18(24)10-17)27(25,26)22-11-13-1-2-16(9-14(13)12-22)21-15-5-7-20-8-6-15/h1-4,9-10,15,20-21,23-24H,5-8,11-12H2
InChIKey: HQHMYMINMCVYMC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc2c(cc1NC3CCNCC3)CN(C2)S(=O)(=O)c4ccc(cc4O)O
CACTVS 3.385Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3ccc(NC4CCNCC4)cc3C2
ACDLabs 12.01c1cc(O)cc(c1S(=O)(N2Cc3ccc(cc3C2)NC4CCNCC4)=O)O
Name:4-({5-[(piperidin-4-yl)amino]-1,3-dihydro-2H-isoindol-2-yl}sulfonyl)benzene-1,3-diol
ChEMBL: CHEMBL4091824
ZINC: ZINC000584905679
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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