SEQ2FUN

BioLiP

PDB CCD ID: 9Y9
Number of entries in BioLiP: 4
Chemical formula: C25 H33 F N2 O5 S
InChI: InChI=1S/C25H33FN2O5S/c1-17-12-19-14-20(26)10-11-23(19)34(31,32)28(15-17)16-22(29)21(13-18-8-6-5-7-9-18)27-24(30)33-25(2,3)4/h5-11,14,17,21-22,29H,12-13,15-16H2,1-4H3,(H,27,30)/t17-,21-,22+/m0/s1
InChIKey: KMJVCYPPUACVBA-BULFRSBZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)CN3CC(Cc2c(ccc(F)c2)S3(=O)=O)C
OpenEye OEToolkits 1.7.2CC1Cc2cc(ccc2S(=O)(=O)N(C1)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O)F
CACTVS 3.370C[CH]1CN(C[CH](O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1
CACTVS 3.370C[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1
OpenEye OEToolkits 1.7.2C[C@H]1Cc2cc(ccc2S(=O)(=O)[N@@](C1)C[C@H]([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O)F
Name:tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
ChEMBL: CHEMBL1835923
ZINC: ZINC000072122711
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).