Chemical Components in the PDB

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5AJ : Summary

Code

5AJ

One-letter code

X

Molecule name

5'-azido-8-[(2-{[2-(1H-benzimidazol-2-yl)ethyl]amino}-2-oxoethyl)sulfanyl]-5'-deoxyadenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-azido-8-[(2-{[2-(1H-benzimidazol-2-yl)ethyl]amino}-2-oxoethyl)sulfanyl]-5'-deoxyadenosine
OpenEye OEToolkits 1.9.2 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-benzimidazol-2-yl)ethyl]ethanamide

Formula

C21 H23 N11 O4 S

Formal charge

0

Molecular weight

525.544 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1nc2c(c(n1)N)nc(n2C3OC(C/N=[N+]=[N-])C(O)C3O)SCC(NCCc5nc4ccccc4n5)=O
SMILES CACTVS 3.385 Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCC(=O)NCCc4[nH]c5ccccc5n4)nc12
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)[nH]c(n2)CCNC(=O)CSc3nc4c(ncnc4n3C5C(C(C(O5)CN=[N+]=[N-])O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4[nH]c5ccccc5n4)nc12
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)[nH]c(n2)CCNC(=O)CSc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)CN=[N+]=[N-])O)O)N

IUPAC InChI

InChI=1S/C21H23N11O4S/c22-18-15-19(26-9-25-18)32(20-17(35)16(34)12(36-20)7-27-31-23)21(30-15)37-8-14(33)24-6-5-13-28-10-3-1-2-4-11(10)29-13/h1-4,9,12,16-17,20,34-35H,5-8H2,(H,24,33)(H,28,29)(H2,22,25,26)/t12-,16-,17-,20-/m1/s1

IUPAC InChI key

QNDDYPVSXWRDOZ-QQRWZLOUSA-N
5AJ

wwPDB Information

Atom count

60 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-31

Last modified at

2016-09-09

Status

Released

Obsoleted

Not Assigned