BioLiP

PDB

BioLiP

PDB CCD ID:

F74

Number of entries in BioLiP:

Chemical formula:

C10 H13 Cl N5 O7 P

InChI:

InChI=1S/C10H13ClN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1

InChIKey:

GZEVWLMEFXMNBR-VPENINKCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1[C@@H]([C@H](O[C@H]1n2c3c(nc2Cl)C(=O)N=C(N3)N)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.6	C1C(C(OC1n2c3c(nc2Cl)C(=O)N=C(N3)N)COP(=O)(O)O)O
ACDLabs 12.01	C1(=O)c2c(NC(=N1)N)n(c(n2)Cl)C3CC(C(COP(O)(O)=O)O3)O
CACTVS 3.385	NC1=NC(=O)c2nc(Cl)n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c2N1
CACTVS 3.385	NC1=NC(=O)c2nc(Cl)n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2N1

Name:

8-chloro-2'-deoxyguanosine 5'-(dihydrogen phosphate)

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).