BioLiP

PDB

BioLiP

PDB CCD ID:

CTG

Number of entries in BioLiP:

Chemical formula:

C10 H17 N2 O10 P

InChI:

InChI=1S/C10H17N2O10P/c1-10(17)7(14)11-9(16)12(8(10)15)6-2-4(13)5(22-6)3-21-23(18,19)20/h4-6,8,13,15,17H,2-3H2,1H3,(H,11,14,16)(H2,18,19,20)/t4-,5+,6+,8-,10-/m0/s1

InChIKey:

QWAYKDYQHLTLIL-LFOMBHIWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@]1([C@@H](N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)O)O
CACTVS 3.341	C[C]1(O)[CH](O)N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04	O=C1N(C(O)C(O)(C(=O)N1)C)C2OC(C(O)C2)COP(=O)(O)O
CACTVS 3.341	C[C@@]1(O)[C@H](O)N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0	CC1(C(N(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O)O)O

Name:

(5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5'-MONOPHOSPHATE

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).