SEQ2FUN

BioLiP

PDB CCD ID: A1B76
Number of entries in BioLiP: 0
Chemical formula: C20 H23 F N2 O4
InChI: InChI=1S/C20H23FN2O4/c1-26-16-7-5-13(6-8-16)10-17-19(18(24)12-22-17)27-20(25)23-11-14-3-2-4-15(21)9-14/h2-9,17-19,22,24H,10-12H2,1H3,(H,23,25)/t17-,18+,19+/m1/s1
InChIKey: BFWNRLSHJYFEKF-QYZOEREBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1ccc(cc1)C[C@@H]2[C@@H]([C@H](CN2)O)OC(=O)NCc3cccc(c3)F
ACDLabs 14.52O=C(OC1C(Cc2ccc(OC)cc2)NCC1O)NCc1cccc(F)c1
OpenEye OEToolkits 3.1.0.0COc1ccc(cc1)CC2C(C(CN2)O)OC(=O)NCc3cccc(c3)F
CACTVS 3.385COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)NCc3cccc(F)c3)cc1
CACTVS 3.385COc1ccc(C[CH]2NC[CH](O)[CH]2OC(=O)NCc3cccc(F)c3)cc1
Name:(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl [(3-fluorophenyl)methyl]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).