Chemical Components in the PDB

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354 : Summary

Code

354

One-letter code

X

Molecule name

N-[(S)-(4-{[(2-AMINO-4-HYDROXYQUINAZOLIN-6-YL)(DIHYDROXY)-LAMBDA~4~-SULFANYL]AMINO}PHENYL)(HYDROXY)METHYL]-L-GLUTAMIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(S)-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl)(hydroxy)methyl]-L-glutamic acid

Formula

C20 H23 N5 O8 S

Formal charge

0

Molecular weight

493.49 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(O)c1ccc(cc1)NS(O)(O)c3cc2c(nc(nc2O)N)cc3)CCC(=O)O
SMILES CACTVS 3.341 Nc1nc(O)c2cc(ccc2n1)[S](O)(O)Nc3ccc(cc3)[CH](O)N[CH](CCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(NC(CCC(=O)O)C(=O)O)O)NS(c2ccc3c(c2)c(nc(n3)N)O)(O)O
Canonical SMILES CACTVS 3.341 Nc1nc(O)c2cc(ccc2n1)[S](O)(O)Nc3ccc(cc3)[C@H](O)N[C@@H](CCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(N[C@@H](CCC(=O)O)C(=O)O)O)NS(c2ccc3c(c2)c(nc(n3)N)O)(O)O

IUPAC InChI

InChI=1S/C20H23N5O8S/c21-20-23-14-6-5-12(9-13(14)18(29)24-20)34(32,33)25-11-3-1-10(2-4-11)17(28)22-15(19(30)31)7-8-16(26)27/h1-6,9,15,17,22,25,28,32-33H,7-8H2,(H,26,27)(H,30,31)(H3,21,23,24,29)/t15-,17?/m0/s1

IUPAC InChI key

JWYUKMCUDBSRPA-MYJWUSKBSA-N
354

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned