BioLiP

PDB

BioLiP

PDB CCD ID:

TPC

Number of entries in BioLiP:

Chemical formula:

C9 H14 N3 O6 P S

InChI:

InChI=1S/C9H14N3O6PS/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(18-8)4-20-19(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

InChIKey:

MECRPJIAIGIPSF-SHYZEUOFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1C(C(OC1N2C=CC(=NC2=O)N)CSP(=O)(O)O)O
OpenEye OEToolkits 1.5.0	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CSP(=O)(O)O)O
CACTVS 3.341	NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CS[P](O)(O)=O)O2
CACTVS 3.341	NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CS[P](O)(O)=O)O2
ACDLabs 10.04	O=P(O)(O)SCC2OC(N1C(=O)N=C(N)C=C1)CC2O

Name:

5'-THIO-2'-DEOXY-CYTOSINE PHOSPHONIC ACID

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).