BioLiP

PDB

BioLiP

PDB CCD ID:

CC7

Number of entries in BioLiP:

Chemical formula:

C9 H12 N3 O7 P

InChI:

InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1

InChIKey:

WCPTXJJVVDAEMW-XVFCMESISA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC1=NC(=O)N(C=C1)[CH]2O[CH]3CO[P](O)(=O)O[CH]3[CH]2O
OpenEye OEToolkits 1.5.0	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O[P@](=O)(O1)O
OpenEye OEToolkits 1.5.0	C1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O
CACTVS 3.341	NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]3CO[P@@](O)(=O)O[C@H]3[C@H]2O
ACDLabs 10.04	O=C1N=C(N)C=CN1C3OC2COP(=O)(OC2C3O)O

Name:

4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2(1H)-one

ChEMBL:

CHEMBL72442

ZINC:

ZINC000004095499

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).