BioLiP

PDB

BioLiP

PDB CCD ID:

MDQ

Number of entries in BioLiP:

Chemical formula:

C10 H16 N3 O8 P

InChI:

InChI=1S/C10H15N3O8P/c11-8-1-2-12(10(16)13(8)5-14)9-3-6(15)7(21-9)4-20-22(17,18)19/h1-2,6-7,9,11,15H,3-5H2,(H2,17,18,19)/q-1/p+1/t6-,7+,9+/m0/s1

InChIKey:

BDBXEKDYKCTPAE-LKEWCRSYSA-O

SMILES:

Software	SMILES
CACTVS 3.370	NC1=[N+](C[O-])C(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.0	C1[C@@H]([C@H](O[C@H]1N2C=CC(=[N+](C2=O)C[O-])N)COP(=O)(O)O)O
CACTVS 3.370	NC1=[N+](C[O-])C(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.0	C1C(C(OC1N2C=CC(=[N+](C2=O)C[O-])N)COP(=O)(O)O)O
ACDLabs 12.01	O=P(O)(O)OCC2OC(N1C(=O)[N+](=C(N)C=C1)C[O-])CC2O

Name:

2'-deoxy-3-(oxidomethyl)cytidine 5'-(dihydrogen phosphate)

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).