BioLiP

PDB

BioLiP

PDB CCD ID:

T48

Number of entries in BioLiP:

Chemical formula:

C11 H17 N2 O8 P

InChI:

InChI=1S/C11H17N2O8P/c1-5-3-13(11(17)12-10(5)16)7-2-8(14)6(9(7)15)4-21-22(18,19)20/h3,6-9,14-15H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8+,9+/m1/s1

InChIKey:

XBCGTBYCRNQMDB-XGEHTFHBSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(O)(O)OCC2C(O)C(N1C=C(C(=O)NC1=O)C)CC2O
CACTVS 3.341	CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)[C@@H]2O)C(=O)NC1=O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H]([C@@H]2O)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)C2CC(C(C2O)COP(=O)(O)O)O
CACTVS 3.341	CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)[CH]2O)C(=O)NC1=O

Name:

6'-ALPHA-HYDROXY CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE

ZINC:

ZINC000058638673

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).