SEQ2FUN

BioLiP

PDB CCD ID: A1CNY
Number of entries in BioLiP: 2
Chemical formula: C30 H40 F2 N2 O8 S
InChI: InChI=1S/C30H40F2N2O8S/c1-4-18(2)15-34(43(38,39)24-7-5-21(6-8-24)19(3)35)16-27(36)26(13-20-11-22(31)14-23(32)12-20)33-30(37)42-28-17-41-29-25(28)9-10-40-29/h5-8,11-12,14,18-19,25-29,35-36H,4,9-10,13,15-17H2,1-3H3,(H,33,37)/t18-,19-,25-,26-,27+,28-,29+/m0/s1
InChIKey: TWPFEZUGJPMUHE-MPGHVIBCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC[C@H](C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@H](C)O
OpenEye OEToolkits 3.1.0.0CCC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O
CACTVS 3.385CC[CH](C)CN(C[CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](C)O
ACDLabs 14.52CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)CC)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC1COC2OCCC12
CACTVS 3.385CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](C)O
Name:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butan-2-yl]carbamate
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).