Chemical Components in the PDB

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VLA : Summary

Code

VLA

One-letter code

X

Molecule name

N-(4-{[(2,4-diamino-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino}benzene-1-carbonyl)-L-glutamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-{[(2,4-diamino-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino}benzene-1-carbonyl)-L-glutamic acid
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[4-[[2,4-bis(azanyl)-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid

Formula

C20 H23 N7 O5

Formal charge

0

Molecular weight

441.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(c3ccc(NCC=2CCc1c(c(nc(N)n1)N)N=2)cc3)NC(CCC(O)=O)C(=O)O
SMILES CACTVS 3.385 Nc1nc(N)c2N=C(CCc2n1)CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=Nc3c(nc(nc3N)N)CC2
Canonical SMILES CACTVS 3.385 Nc1nc(N)c2N=C(CCc2n1)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=Nc3c(nc(nc3N)N)CC2

IUPAC InChI

InChI=1S/C20H23N7O5/c21-17-16-13(26-20(22)27-17)6-5-12(24-16)9-23-11-3-1-10(2-4-11)18(30)25-14(19(31)32)7-8-15(28)29/h1-4,14,23H,5-9H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,26,27)/t14-/m0/s1

IUPAC InChI key

QECVBNUHIUCZFO-AWEZNQCLSA-N
VLA

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-27

Last modified at

2021-04-16

Status

Released

Obsoleted

Not Assigned