BioLiP

PDB

BioLiP

PDB CCD ID:

D00

Number of entries in BioLiP:

Chemical formula:

C11 H18 N3 O7 P

InChI:

InChI=1S/C11H18N3O7P/c1-2-12-9-3-4-14(11(16)13-9)10-5-7(15)8(21-10)6-20-22(17,18)19/h3-4,7-8,10,15H,2,5-6H2,1H3,(H,12,13,16)(H2,17,18,19)/t7-,8+,10+/m0/s1

InChIKey:

CLGIJIDGLSCEMM-QXFUBDJGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6	CCNC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
OpenEye OEToolkits 1.7.6	CCNC1=NC(=O)N(C=C1)C2CC(C(O2)COP(=O)(O)O)O
CACTVS 3.385	CCNC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
ACDLabs 12.01	O=P(O)(O)OCC2OC(N1C(=O)N=C(NCC)C=C1)CC2O

Name:

2'-deoxy-N-ethylcytidine 5'-(dihydrogen phosphate)

ZINC:

ZINC000098208777

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).