Chemical Components in the PDB

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0Y2 : Summary

Code

0Y2

One-letter code

X

Molecule name

5'-{[(3S)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3-yl)ethyl]amino}-5'-deoxyadenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3-yl)ethyl]amino}-5'-deoxyadenosine
OpenEye OEToolkits 1.7.6 (2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-2-azanyl-butanoic acid

Formula

C24 H29 N7 O5 S

Formal charge

0

Molecular weight

527.596 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CCN(CC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CCc4c5ccccc5sc4
SMILES CACTVS 3.370 N[CH](CCN(CCc1csc2ccccc12)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(cs2)CCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Canonical SMILES CACTVS 3.370 N[C@@H](CCN(CCc1csc2ccccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(cs2)CCN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O

IUPAC InChI

InChI=1S/C24H29N7O5S/c25-15(24(34)35)6-8-30(7-5-13-10-37-17-4-2-1-3-14(13)17)9-16-19(32)20(33)23(36-16)31-12-29-18-21(26)27-11-28-22(18)31/h1-4,10-12,15-16,19-20,23,32-33H,5-9,25H2,(H,34,35)(H2,26,27,28)/t15-,16+,19+,20+,23+/m0/s1

IUPAC InChI key

FSMQALLDUCWVDV-PISIQOCNSA-N
0Y2

wwPDB Information

Atom count

66 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-07

Last modified at

2014-02-21

Status

Released

Obsoleted

Not Assigned