SEQ2FUN

BioLiP

PDB CCD ID: J0S
Number of entries in BioLiP: 2
Chemical formula: C28 H37 N3 O8 S
InChI: InChI=1S/C28H37N3O8S/c1-18(2)16-31(40(35,36)22-11-9-20(37-3)10-12-22)17-25(32)23(13-19-7-5-4-6-8-19)29-27(33)38-21-14-24-26(15-21)39-28(34)30-24/h4-12,18,21,23-26,32H,13-17H2,1-3H3,(H,29,33)(H,30,34)/t21-,23+,24+,25-,26-/m1/s1
InChIKey: SUKOCHXFOBSBBB-MMXJFWRNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC(=O)N3)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4NC(=O)O[CH]4C3
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3C[C@@H]4NC(=O)O[C@@H]4C3
ACDLabs 12.01O(c1ccc(cc1)S(=O)(N(CC(C)C)CC(O)C(NC(OC3CC2OC(=O)NC2C3)=O)Cc4ccccc4)=O)C
OpenEye OEToolkits 2.0.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)OC(=O)N3)O)S(=O)(=O)c4ccc(cc4)OC
Name:(3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
ChEMBL: CHEMBL4293023
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).