Chemical Components in the PDB

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J1A : Summary

Code

J1A

One-letter code

X

Molecule name

5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
OpenEye OEToolkits 1.7.2 6-[[2-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]piperidin-1-yl]ethylamino]methyl]-2-azanyl-3H-pteridin-4-one

Formula

C24 H32 N12 O4 S

Formal charge

0

Molecular weight

584.654 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2NC(=Nc1ncc(nc12)CNCCN6CCC(SCC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CC6)N
SMILES CACTVS 3.370 NC1=Nc2ncc(CNCCN3CCC(CC3)SC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)nc2C(=O)N1
SMILES OpenEye OEToolkits 1.7.2 c1c(nc2c(n1)N=C(NC2=O)N)CNCCN3CCC(CC3)SCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O
Canonical SMILES CACTVS 3.370 NC1=Nc2ncc(CNCCN3CCC(CC3)SC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)nc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.2 c1c(nc2c(n1)N=C(NC2=O)N)CNCCN3CCC(CC3)SC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O

IUPAC InChI

InChI=1S/C24H32N12O4S/c25-19-15-21(30-10-29-19)36(11-31-15)23-18(38)17(37)14(40-23)9-41-13-1-4-35(5-2-13)6-3-27-7-12-8-28-20-16(32-12)22(39)34-24(26)33-20/h8,10-11,13-14,17-18,23,27,37-38H,1-7,9H2,(H2,25,29,30)(H3,26,28,33,34,39)/t14-,17-,18-,23-/m1/s1

IUPAC InChI key

KWIHONXLDHOYOZ-YMYXXHFHSA-N
J1A

wwPDB Information

Atom count

73 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-11

Last modified at

2011-12-30

Status

Released

Obsoleted

Not Assigned