SEQ2FUN

BioLiP

PDB CCD ID: SA6
Number of entries in BioLiP: 14
Chemical formula: C15 H23 N O4
InChI: InChI=1S/C15H23NO4/c1-3-11-13(19)16-15(9-17,14(11,2)20)12(18)10-7-5-4-6-8-10/h5,7,9-12,18,20H,3-4,6,8H2,1-2H3,(H,16,19)/t10-,11+,12+,14+,15-/m1/s1
InChIKey: HSXZBJZQFUJQNN-FUQNVFFISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC1C(=O)NC(C1(C)O)(C=O)C(C2CCCC=C2)O
OpenEye OEToolkits 1.7.0CC[C@H]1C(=O)N[C@]([C@@]1(C)O)(C=O)[C@H]([C@H]2CCCC=C2)O
CACTVS 3.370CC[C@H]1C(=O)N[C@](C=O)([C@@H](O)[C@H]2CCCC=C2)[C@@]1(C)O
ACDLabs 12.01O=CC1(NC(=O)C(C1(O)C)CC)C(O)C2C=CCCC2
CACTVS 3.370CC[CH]1C(=O)N[C](C=O)([CH](O)[CH]2CCCC=C2)[C]1(C)O
Name:(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde
ZINC: ZINC000058650052
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).