Chemical Components in the PDB

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21V : Summary

Code

21V

One-letter code

X

Molecule name

N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid

Synonyms

5,10-dideazatetrahydrofolic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid
OpenEye OEToolkits 1.7.6 (2S)-2-[[4-[2-[(6S)-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]phenyl]carbonylamino]pentanedioic acid

Formula

C21 H25 N5 O6

Formal charge

0

Molecular weight

443.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC(=O)c1ccc(cc1)CCC3CC=2C(=O)N=C(NC=2NC3)N)CCC(=O)O
SMILES CACTVS 3.385 NC1=NC(=O)C2=C(NC[CH](CCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)C2)N1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CCC2CC3=C(NC2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 NC1=NC(=O)C2=C(NC[C@@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C2)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CC[C@H]2CC3=C(NC2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m0/s1

IUPAC InChI key

ZUQBAQVRAURMCL-WFASDCNBSA-N
21V

wwPDB Information

Atom count

57 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-22

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned