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38Y : Summary

Code

38Y

One-letter code

X

Molecule name

3-(AMINOMETHYL)-4-BROMO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-MODIFIED ADENOSINE

Systematic names

ProgramVersionName
ACDLabs 12.01 [(3aS,4R,6R,6aR)-2-[(1S)-2-amino-1-(2-bromo-5-ethoxyphenyl)ethoxy]-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 [(3aR,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-[(1S)-2-azanyl-1-(2-bromanyl-5-ethoxy-phenyl)ethoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl dihydrogen phosphate

Formula

C20 H25 B Br N6 O9 P

Formal charge

0

Molecular weight

615.136 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(OCC)cc1C(OB4OC5C(OC(n2c3ncnc(N)c3nc2)C5O4)COP(=O)(O)O)CN
SMILES CACTVS 3.385 CCOc1ccc(Br)c(c1)[CH](CN)OB2O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n4cnc5c(N)ncnc45
SMILES OpenEye OEToolkits 1.7.6 B1(OC2C(OC(C2O1)n3cnc4c3ncnc4N)COP(=O)(O)O)OC(CN)c5cc(ccc5Br)OCC
Canonical SMILES CACTVS 3.385 CCOc1ccc(Br)c(c1)[C@@H](CN)OB2O[C@@H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45
Canonical SMILES OpenEye OEToolkits 1.7.6 B1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n3cnc4c3ncnc4N)COP(=O)(O)O)O[C@H](CN)c5cc(ccc5Br)OCC

IUPAC InChI

InChI=1S/C20H25BBrN6O9P/c1-2-32-10-3-4-12(22)11(5-10)13(6-23)35-21-36-16-14(7-33-38(29,30)31)34-20(17(16)37-21)28-9-27-15-18(24)25-8-26-19(15)28/h3-5,8-9,13-14,16-17,20H,2,6-7,23H2,1H3,(H2,24,25,26)(H2,29,30,31)/t13-,14-,16-,17-,20-/m1/s1

IUPAC InChI key

SFZDVNHRQSVZOB-CDUMDVBJSA-N
38Y

wwPDB Information

Atom count

63 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-03

Last modified at

2016-03-04

Status

Released

Obsoleted

Not Assigned