SEQ2FUN

BioLiP

PDB CCD ID: E40
Number of entries in BioLiP: 4
Chemical formula: C28 H29 N3 O8 S
InChI: InChI=1S/C28H29N3O8S/c1-18(2)39-31(40(36,37)22-14-10-20(11-15-22)19-8-12-21(38-3)13-9-19)25(26(32)29-35)16-17-30-27(33)23-6-4-5-7-24(23)28(30)34/h4-15,18,25,35H,16-17H2,1-3H3,(H,29,32)/t25-/m1/s1
InChIKey: WQCXDERWRJMJQA-RUZDIDTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO
OpenEye OEToolkits 1.9.2CC(C)ON(C(CCN1C(=O)c2ccccc2C1=O)C(=O)NO)S(=O)(=O)c3ccc(cc3)c4ccc(cc4)OC
OpenEye OEToolkits 1.9.2CC(C)ON([C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)NO)S(=O)(=O)c3ccc(cc3)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N(OC(C)C)[CH](CCN3C(=O)c4ccccc4C3=O)C(=O)NO
ACDLabs 12.01O=S(=O)(c2ccc(c1ccc(OC)cc1)cc2)N(OC(C)C)C(C(=O)NO)CCN4C(=O)c3ccccc3C4=O
Name:(2R)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-hydroxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl](propan-2-yloxy)amino}butanamide;
EN140
ChEMBL: CHEMBL3617407
ZINC: ZINC000043203256
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).