SEQ2FUN

BioLiP

PDB CCD ID: A1CNO
Number of entries in BioLiP: 2
Chemical formula: C32 H42 F2 N2 O8 S
InChI: InChI=1S/C32H42F2N2O8S/c1-3-19(4-2)16-36(45(40,41)24-6-7-25-21(14-24)5-8-28(25)37)17-29(38)27(13-20-11-22(33)15-23(34)12-20)35-32(39)44-30-18-43-31-26(30)9-10-42-31/h6-7,11-12,14-15,19,26-31,37-38H,3-5,8-10,13,16-18H2,1-2H3,(H,35,39)/t26-,27-,28-,29+,30-,31+/m0/s1
InChIKey: TUNBVFHGUDWCAR-NZHSYQGNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(CC)CN(C[CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5[CH](O)CCc5c4
CACTVS 3.385CCC(CC)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)c4ccc5[C@@H](O)CCc5c4
OpenEye OEToolkits 3.1.0.0CCC(CC)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)c4ccc5c(c4)CC[C@@H]5O
OpenEye OEToolkits 3.1.0.0CCC(CC)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)CCC5O
ACDLabs 14.52OC1CCc2cc(ccc21)S(=O)(=O)N(CC(CC)CC)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC1COC2OCCC12
Name:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-1-(3,5-difluorophenyl)-4-{(2-ethylbutyl)[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl]amino}-3-hydroxybutan-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).