BioLiP

PDB

BioLiP

PDB CCD ID:

ZBC

Number of entries in BioLiP:

Chemical formula:

C7 H11 Br N3 O6 P

InChI:

InChI=1S/C7H11BrN3O6P/c8-5-2-11(7(13)10-6(5)9)1-4(12)3-17-18(14,15)16/h2,4,12H,1,3H2,(H2,9,10,13)(H2,14,15,16)/t4-/m0/s1

InChIKey:

VBQHVDIFDLFEIT-BYPYZUCNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	C1=C(C(=NC(=O)N1C[C@@H](COP(=O)(O)O)O)N)Br
CACTVS 3.352	NC1=NC(=O)N(C[CH](O)CO[P](O)(O)=O)C=C1Br
OpenEye OEToolkits 1.6.1	C1=C(C(=NC(=O)N1CC(COP(=O)(O)O)O)N)Br
ACDLabs 10.04	O=C1N=C(C(Br)=CN1CC(O)COP(=O)(O)O)N
CACTVS 3.352	NC1=NC(=O)N(C[C@H](O)CO[P](O)(O)=O)C=C1Br

Name:

(2S)-3-(4-AMINO-5-BROMO-2-OXOPYRIMIDIN-1(2H)-YL)-2-HYDROXYPROPYL DIHYDROGEN PHOSPHATE

ZINC:

ZINC000058649731

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).