SEQ2FUN

BioLiP

PDB CCD ID: A1CNJ
Number of entries in BioLiP: 2
Chemical formula: C30 H38 F2 N2 O8 S
InChI: InChI=1S/C30H38F2N2O8S/c1-17(2)14-34(43(38,39)22-4-5-23-19(12-22)3-6-26(23)35)15-27(36)25(11-18-9-20(31)13-21(32)10-18)33-30(37)42-28-16-41-29-24(28)7-8-40-29/h4-5,9-10,12-13,17,24-29,35-36H,3,6-8,11,14-16H2,1-2H3,(H,33,37)/t24-,25-,26+,27+,28-,29+/m0/s1
InChIKey: ONIZIZRIOJVEAP-OUDUKYORSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(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)c4ccc5c(c4)CC[C@H]5O
CACTVS 3.385CC(C)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 3.385CC(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)c4ccc5[C@H](O)CCc5c4
ACDLabs 14.52OC1CCc2cc(ccc21)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC1COC2OCCC12
OpenEye OEToolkits 3.1.0.0CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)CCC5O
Name:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1R)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)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).