BioLiP

PDB

BioLiP

PDB CCD ID:

2YR

Number of entries in BioLiP:

Chemical formula:

C11 H18 N3 O7 P S

InChI:

InChI=1S/C11H18N3O7PS/c15-7-5-10(21-8(7)6-20-22(17,18)19)14-3-1-9(12-2-4-23)13-11(14)16/h1,3,7-8,10,15,23H,2,4-6H2,(H,12,13,16)(H2,17,18,19)/t7-,8+,10+/m0/s1

InChIKey:

OJZURBTUERORPR-QXFUBDJGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C1C(C(OC1N2C=CC(=NC2=O)NCCS)COP(=O)(O)O)O
CACTVS 3.385	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=NC2=O)NCCS
ACDLabs 12.01	O=P(O)(O)OCC2OC(N1C(=O)N=C(NCCS)C=C1)CC2O
CACTVS 3.385	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=NC2=O)NCCS
OpenEye OEToolkits 1.7.6	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NCCS)COP(=O)(O)O)O

Name:

2'-deoxy-N-(2-sulfanylethyl)cytidine 5'-(dihydrogen phosphate)

ZINC:

ZINC000098208358

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).