BioLiP

PDB

BioLiP

PDB CCD ID:

4U3

Number of entries in BioLiP:

Chemical formula:

C9 H13 Cl N3 O7 P

InChI:

InChI=1S/C9H13ClN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

InChIKey:

JXVVNBLPBHXIAA-RRKCRQDMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)Cl)COP(=O)(O)O)O
ACDLabs 12.01	C1(N=C(N)C(Cl)=CN1C2OC(COP(=O)(O)O)C(O)C2)=O
OpenEye OEToolkits 1.9.2	C1C(C(OC1N2C=C(C(=NC2=O)N)Cl)COP(=O)(O)O)O
CACTVS 3.385	NC1=NC(=O)N(C=C1Cl)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
CACTVS 3.385	NC1=NC(=O)N(C=C1Cl)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2

Name:

5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate);
5-Chloro-5'-deoxycytidine

ZINC:

ZINC000013547779

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).