BioLiP

PDB

BioLiP

PDB CCD ID:

CB2

Number of entries in BioLiP:

Chemical formula:

C9 H13 Br N3 O8 P

InChI:

InChI=1S/C9H13BrN3O8P/c10-3-1-13(9(16)12-7(3)11)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,11,12,16)(H2,17,18,19)/t4-,5-,6+,8-/m1/s1

InChIKey:

KOHPTSGPCYTYFB-MNCSTQPFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)Br
OpenEye OEToolkits 1.5.0	C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)Br
CACTVS 3.341	NC1=NC(=O)N(C=C1Br)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2O
CACTVS 3.341	NC1=NC(=O)N(C=C1Br)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
ACDLabs 10.04	BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O)N

Name:

PHOSPHORIC ACID MONO-[5-(4-AMINO-5-BROMO-2-OXO-2H-PYRIMIDIN-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER;
5-BROMO-CYTIDINEMONOPHOSPHATE

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).