BioLiP

PDB

BioLiP

PDB CCD ID:

CL9

Number of entries in BioLiP:

Chemical formula:

C10 H12 Cl N5 O3

InChI:

InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1

InChIKey:

PTOAARAWEBMLNO-KVQBGUIXSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1nc(Cl)nc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3
CACTVS 3.341	Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3
ACDLabs 10.04	Clc1nc(c2ncn(c2n1)C3OC(C(O)C3)CO)N
OpenEye OEToolkits 1.5.0	c1nc2c(nc(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)Cl)N
OpenEye OEToolkits 1.5.0	c1nc2c(nc(nc2n1C3CC(C(O3)CO)O)Cl)N

Name:

2-chloro-2'-deoxyadenosine

ChEMBL:

CHEMBL1619

DrugBank:

DB00242

ZINC:

ZINC000003798064

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).