BioLiP

PDB

BioLiP

PDB CCD ID:

CX2

Number of entries in BioLiP:

Chemical formula:

C11 H19 N4 O6 P S

InChI:

InChI=1S/C11H19N4O6PS/c12-9-1-3-15(11(17)14-9)10-5-7(16)8(21-10)6-20-22(18,19)13-2-4-23/h1,3,7-8,10,16,23H,2,4-6H2,(H2,12,14,17)(H2,13,18,19)/t7-,8+,10+/m0/s1

InChIKey:

UBFVQIIQWMOGNR-QXFUBDJGSA-N

SMILES:

Software	SMILES
CACTVS 3.352	NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)NCCS)O2
ACDLabs 11.02	O=P(O)(OCC2OC(N1C(=O)N=C(N)C=C1)CC2O)NCCS
OpenEye OEToolkits 1.7.0	C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(NCCS)O)O
OpenEye OEToolkits 1.7.0	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=O)(NCCS)O)O
CACTVS 3.352	NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)NCCS)O2

Name:

2'-deoxy-5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}cytidine

ZINC:

ZINC000098208770

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).