SEQ2FUN

BioLiP

PDB CCD ID: EYW
Number of entries in BioLiP: 4
Chemical formula: C14 H24 N4 O2 S
InChI: InChI=1S/C14H24N4O2S/c19-12(16-9-5-6-15-7-9)4-2-1-3-11-13-10(8-21-11)17-14(20)18-13/h9-11,13,15H,1-8H2,(H,16,19)(H2,17,18,20)/t9-,10+,11+,13+/m1/s1
InChIKey: QSMYOZNFIUDGEL-BLFANLJRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@@H]3CCNC3
CACTVS 3.385O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)N[CH]3CCNC3
OpenEye OEToolkits 2.0.6C1CNCC1NC(=O)CCCCC2C3C(CS2)NC(=O)N3
OpenEye OEToolkits 2.0.6C1CNC[C@@H]1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
Name:5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{R})-pyrrolidin-3-yl]pentanamide

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).