SEQ2FUN

BioLiP

PDB CCD ID: GPT
Number of entries in BioLiP: 6
Chemical formula: C15 H22 F N O4
InChI: InChI=1S/C15H22FNO4/c1-14(21)11(7-8-16)13(20)17-15(14,9-18)12(19)10-5-3-2-4-6-10/h3,5,9-12,19,21H,2,4,6-8H2,1H3,(H,17,20)/t10-,11+,12+,14+,15-/m1/s1
InChIKey: XVSPEIROBXUXKM-FUQNVFFISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@]1([C@H](C(=O)N[C@]1(C=O)[C@H]([C@H]2CCCC=C2)O)CCF)O
CACTVS 3.341C[C@]1(O)[C@@H](CCF)C(=O)N[C@]1(C=O)[C@@H](O)[C@H]2CCCC=C2
ACDLabs 10.04O=CC1(NC(=O)C(C1(O)C)CCF)C(O)C2C=CCCC2
CACTVS 3.341C[C]1(O)[CH](CCF)C(=O)N[C]1(C=O)[CH](O)[CH]2CCCC=C2
OpenEye OEToolkits 1.5.0CC1(C(C(=O)NC1(C=O)C(C2CCCC=C2)O)CCF)O
Name:(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde
ZINC: ZINC000058650491
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).