BioLiP

PDB

BioLiP

PDB CCD ID:

S1T

Number of entries in BioLiP:

Chemical formula:

C15 H23 N3 O8 P2 S

InChI:

InChI=1S/C15H23N3O8P2S/c1-8-12(6-11-7-17-10(3)18-15(11)16)14(9(2)19)29-13(8)4-5-25-28(23,24)26-27(20,21)22/h7,9,19H,4-6H2,1-3H3,(H,23,24)(H2,16,17,18)(H2,20,21,22)/t9-/m0/s1

InChIKey:

ORVRYSKZCUVOLA-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(sc(c1Cc2cnc(nc2N)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)C(O)C
CACTVS 3.341	C[C@H](O)c1sc(CCO[P@@](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N
OpenEye OEToolkits 1.5.0	Cc1c(sc(c1Cc2cnc(nc2N)C)[C@H](C)O)CCO[P@](=O)(O)OP(=O)(O)O
CACTVS 3.341	C[CH](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N

Name:

2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1S)-1-HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIPHOSPHATE;
2-[(1S)-1-HYDROXYETHYL]-3-DEAZA-THDP

ZINC:

ZINC000058655516

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).