SEQ2FUN

BioLiP

PDB CCD ID: A1CGQ
Number of entries in BioLiP: 1
Chemical formula: C9 H13 N O S
InChI: InChI=1S/C9H13NOS/c11-5-8-3-10-4-9(8)7-1-2-12-6-7/h1-2,6,8-11H,3-5H2/t8-,9-/m0/s1
InChIKey: SWXORFHOLPJLTG-IUCAKERBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@@H]1CNC[C@H]1c2cscc2
ACDLabs 14.52OCC1CNCC1c1ccsc1
OpenEye OEToolkits 3.1.0.0c1cscc1C2CNCC2CO
OpenEye OEToolkits 3.1.0.0c1cscc1[C@@H]2CNC[C@H]2CO
CACTVS 3.385OC[CH]1CNC[CH]1c2cscc2
Name:[(3S,4R)-4-(thiophen-3-yl)pyrrolidin-3-yl]methanol
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).