SEQ2FUN

BioLiP

PDB CCD ID: TXS
Number of entries in BioLiP: 1
Chemical formula: C14 H21 N3 O4
InChI: InChI=1S/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m1/s1
InChIKey: XUSBTLVYPZUOAW-WOPDTQHZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1=CN([C@@H]2C[C@@H](O)[C@H](CN3CCCC3)O2)C(=O)NC1=O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CN3CCCC3)O2)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CN3CCCC3
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)CN3CCCC3)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CN3CCCC3)O
Name:1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione;
5'-deoxy-5'-pyrrolidin-1-ylthymidine
DrugBank: DB08661
ZINC: ZINC000053683282
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).