BioLiP

PDB

BioLiP

PDB CCD ID:

S4C

Number of entries in BioLiP:

Chemical formula:

C9 H14 N3 O7 P S

InChI:

InChI=1S/C9H14N3O7PS/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(21-8)3-19-20(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

InChIKey:

OTHQFNYFZVVZTO-XVFCMESISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1=CN(C(=O)N=C1N)C2C(C(C(S2)COP(=O)(O)O)O)O
CACTVS 3.341	NC1=NC(=O)N(C=C1)[CH]2S[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
CACTVS 3.341	NC1=NC(=O)N(C=C1)[C@@H]2S[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](S2)COP(=O)(O)O)O)O
ACDLabs 10.04	O=C1N=C(N)C=CN1C2SC(C(O)C2O)COP(=O)(O)O

Name:

4'-THIO-4'-DEOXY-CYTOSINE-5'-MONOPHOSPHATE

ZINC:

ZINC000058649994

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).