SEQ2FUN

BioLiP

PDB CCD ID: MUI
Number of entries in BioLiP: 2
Chemical formula: C33 H39 N3 O8 S
InChI: InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-16-14-27(43-4)15-17-28)20-30(38)29(18-24-8-6-5-7-9-24)34-32(39)31-21-36(33(40)44-31)26-12-10-25(11-13-26)23(3)37/h5-17,22,29-31,38H,18-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
InChIKey: BUJKGFQFFGUYEM-YPKYBTACSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH]3CN(C(=O)O3)c4ccc(cc4)C(C)=O
OpenEye OEToolkits 1.5.0CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3ccc(cc3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC
OpenEye OEToolkits 1.5.0CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccc(cc3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4ccc(cc4)C(C)=O
ACDLabs 10.04O=C4OC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)CN4c3ccc(C(=O)C)cc3
Name:(5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE
ChEMBL: CHEMBL219748
ZINC: ZINC000024832394
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).