BioLiP

PDB

BioLiP

PDB CCD ID:

0AP

Number of entries in BioLiP:

Chemical formula:

C9 H15 N3 O10 P2

InChI:

InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(13)11-7)8-3-5(22-24(17,18)19)6(21-8)4-20-23(14,15)16/h1-2,5-6,8H,3-4H2,(H2,10,11,13)(H2,14,15,16)(H2,17,18,19)/t5-,6+,8+/m0/s1

InChIKey:

PIILJQRMNSOCFD-SHYZEUOFSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1N=C(N)C=CN1C2OC(C(OP(=O)(O)O)C2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0	C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)OP(=O)(O)O
CACTVS 3.341	NC1=NC(=O)N(C=C1)[CH]2C[CH](O[P](O)(O)=O)[CH](CO[P](O)(O)=O)O2
CACTVS 3.341	NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)O2

Name:

2'-deoxycytidine 3',5'-bis(dihydrogen phosphate)

ChEMBL:

CHEMBL1229558

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).