BioLiP

PDB

BioLiP

PDB CCD ID:

ZBU

Number of entries in BioLiP:

Chemical formula:

C7 H10 Br N2 O7 P

InChI:

InChI=1S/C7H10BrN2O7P/c8-5-2-10(7(13)9-6(5)12)1-4(11)3-17-18(14,15)16/h2,4,11H,1,3H2,(H,9,12,13)(H2,14,15,16)/t4-/m0/s1

InChIKey:

FBWWPOSBYNOMBJ-BYPYZUCNSA-N

SMILES:

Software	SMILES
CACTVS 3.352	O[CH](CO[P](O)(O)=O)CN1C=C(Br)C(=O)NC1=O
CACTVS 3.352	O[C@H](CO[P](O)(O)=O)CN1C=C(Br)C(=O)NC1=O
OpenEye OEToolkits 1.6.1	C1=C(C(=O)NC(=O)N1CC(COP(=O)(O)O)O)Br
ACDLabs 10.04	O=P(O)(O)OCC(O)CN1C=C(Br)C(=O)NC1=O
OpenEye OEToolkits 1.6.1	C1=C(C(=O)NC(=O)N1C[C@@H](COP(=O)(O)O)O)Br

Name:

(S)-1'-(2',3'-DIHYDROXYPROPYL)-5-BROMO-URACIL

ZINC:

ZINC000066156999

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).