BioLiP

PDB

BioLiP

PDB CCD ID:

HF7

Number of entries in BioLiP:

Chemical formula:

C11 H18 N5 O12 P3

InChI:

InChI=1S/C11H18N5O12P3/c1-5-14-10(12)9-11(15-5)16(4-13-9)8-2-6(17)7(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h4,6-8,17H,2-3H2,1H3,(H,21,22)(H,23,24)(H2,12,14,15)(H2,18,19,20)/t6-,7+,8+/m0/s1

InChIKey:

QIXLXEXDORUMBZ-XLPZGREQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.385	Cc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2n1
OpenEye OEToolkits 2.0.6	Cc1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.385	Cc1nc(N)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2n1
ACDLabs 12.01	c3(nc(c2c(n(C1CC(C(COP(=O)(O)OP(OP(O)(O)=O)(=O)O)O1)O)cn2)n3)N)C

Name:

2'-deoxy-2-methyladenosine 5'-(tetrahydrogen triphosphate);
Cladribine-TRIPHOSPHATE

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).