SEQ2FUN

BioLiP

PDB CCD ID: T3S
Number of entries in BioLiP: 1
Chemical formula: C15 H23 N3 O4
InChI: InChI=1S/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/t11-,12+,13+/m0/s1
InChIKey: GMOUOGHZJCSNOZ-YNEHKIRRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CN3CCCCC3)O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CN3CCCCC3)O2)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CN3CCCCC3
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CN3CCCCC3)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)CN3CCCCC3)O
Name:5'-deoxy-5'-piperidin-1-ylthymidine
ChEMBL: CHEMBL460910
DrugBank: DB08596
ZINC: ZINC000040864131
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).