Chemical Components in the PDB

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NHS : Summary

Code

NHS

One-letter code

X

Molecule name

10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-({4-[(1S)-2-(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)-1-carboxyethyl]phenyl}carbonyl)-L-glutamic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[[4-[(2S)-3-(2-amino-4-oxo-3H-quinazolin-6-yl)-1-hydroxy-1-oxo-propan-2-yl]phenyl]carbonylamino]pentanedioic acid

Formula

C23 H22 N4 O8

Formal charge

0

Molecular weight

482.443 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)c1ccc(cc1)C(C(=O)O)Cc3ccc2N=C(NC(=O)c2c3)N)CCC(=O)O
SMILES CACTVS 3.341 NC1=Nc2ccc(C[CH](C(O)=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(Cc2ccc3c(c2)C(=O)NC(=N3)N)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 NC1=Nc2ccc(C[C@H](C(O)=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@H](Cc2ccc3c(c2)C(=O)NC(=N3)N)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17-/m0/s1

IUPAC InChI key

DAOQLLQRJAXMGY-YOEHRIQHSA-N
NHS

wwPDB Information

Atom count

57 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned