SEQ2FUN

BioLiP

PDB CCD ID: A1CM6
Number of entries in BioLiP: 2
Chemical formula: C31 H42 F2 N2 O8 S
InChI: InChI=1S/C31H42F2N2O8S/c1-4-20(5-2)16-35(44(39,40)25-8-6-22(7-9-25)19(3)36)17-28(37)27(14-21-12-23(32)15-24(33)13-21)34-31(38)43-29-18-42-30-26(29)10-11-41-30/h6-9,12-13,15,19-20,26-30,36-37H,4-5,10-11,14,16-18H2,1-3H3,(H,34,38)/t19-,26-,27-,28+,29-,30+/m0/s1
InChIKey: QSTWKEAHGIUFAI-CYJVAZRPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC(CC)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O
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)c4ccc(cc4)[CH](C)O
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)c4ccc(cc4)[C@H](C)O
ACDLabs 14.52CC(O)c1ccc(cc1)S(=O)(=O)N(CC(CC)CC)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC1COC2OCCC12
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)c4ccc(cc4)[C@H](C)O
Name:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-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).