Chemical Components in the PDB

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3V8 : Summary

Code

3V8

One-letter code

X

Molecule name

(4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline
OpenEye OEToolkits 1.9.2 (2S,4S)-4-[4-(3-hydroxy-3-oxopropyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid

Formula

C10 H14 N4 O4

Formal charge

0

Molecular weight

254.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C2NCC(n1nnc(c1)CCC(=O)O)C2
SMILES CACTVS 3.385 OC(=O)CCc1cn(nn1)[CH]2CN[CH](C2)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 c1c(nnn1C2CC(NC2)C(=O)O)CCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCc1cn(nn1)[C@@H]2CN[C@@H](C2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1c(nnn1[C@H]2C[C@H](NC2)C(=O)O)CCC(=O)O

IUPAC InChI

InChI=1S/C10H14N4O4/c15-9(16)2-1-6-5-14(13-12-6)7-3-8(10(17)18)11-4-7/h5,7-8,11H,1-4H2,(H,15,16)(H,17,18)/t7-,8-/m0/s1

IUPAC InChI key

HRFDVDAKRKYOIW-YUMQZZPRSA-N
3V8

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-11-12

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned