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3YD : Summary

Code

3YD

One-letter code

X

Molecule name

(S)-2-(7-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)heptanamido)pentanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[7-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)heptanoyl]-L-glutamic acid
OpenEye OEToolkits 1.9.2 (2S)-2-[7-(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptanoylamino]pentanedioic acid

Formula

C18 H25 N5 O6

Formal charge

0

Molecular weight

407.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1=C(NC(=O)c2cc(nc12)CCCCCCC(=O)NC(C(=O)O)CCC(O)=O)N
SMILES CACTVS 3.385 NC1=Nc2[nH]c(CCCCCCC(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
SMILES OpenEye OEToolkits 1.9.2 c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCC(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 NC1=Nc2[nH]c(CCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C18H25N5O6/c19-18-22-15-11(16(27)23-18)9-10(20-15)5-3-1-2-4-6-13(24)21-12(17(28)29)7-8-14(25)26/h9,12H,1-8H2,(H,21,24)(H,25,26)(H,28,29)(H4,19,20,22,23,27)/t12-/m0/s1

IUPAC InChI key

YFTJOYZLYVUUOD-LBPRGKRZSA-N
3YD

wwPDB Information

Atom count

54 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-10

Last modified at

2016-04-15

Status

Released

Obsoleted

Not Assigned