BioLiP

PDB

BioLiP

PDB CCD ID:

5PC

Number of entries in BioLiP:

Chemical formula:

C12 H16 N3 O7 P

InChI:

InChI=1S/C12H16N3O7P/c1-2-3-7-5-15(12(17)14-11(7)13)10-4-8(16)9(22-10)6-21-23(18,19)20/h5,8-10,16H,4,6H2,1H3,(H2,13,14,17)(H2,18,19,20)/t8-,9+,10+/m0/s1

InChIKey:

JMXAJBGSEDAXSC-IVZWLZJFSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N
CACTVS 3.341	CC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N
OpenEye OEToolkits 1.5.0	CC#CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0	CC#CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
ACDLabs 10.04	O=C1N=C(N)C(C#CC)=CN1C2OC(C(O)C2)COP(=O)(O)O

Name:

5(1-PROPYNYL)-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE

ZINC:

ZINC000048015867

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).