Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

N9A : Summary

Code

N9A

One-letter code

X

Molecule name

(3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid
OpenEye OEToolkits 2.0.7 (3~{S},5~{S})-5-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid

Formula

C15 H21 N3 O4

Formal charge

0

Molecular weight

307.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)(C(CC1CC(C(=O)O)NN1c2cc(CC)ccc2)N)=O
SMILES CACTVS 3.385 CCc1cccc(c1)N2N[CH](C[CH]2C[CH](N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCc1cccc(c1)N2C(CC(N2)C(=O)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 CCc1cccc(c1)N2N[C@@H](C[C@@H]2C[C@@H](N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1cccc(c1)N2[C@H](C[C@H](N2)C(=O)O)C[C@H](C(=O)O)N

IUPAC InChI

InChI=1S/C15H21N3O4/c1-2-9-4-3-5-10(6-9)18-11(7-12(16)14(19)20)8-13(17-18)15(21)22/h3-6,11-13,17H,2,7-8,16H2,1H3,(H,19,20)(H,21,22)/t11-,12+,13-/m0/s1

IUPAC InChI key

LCLMUHPMEPOVIB-XQQFMLRXSA-N
N9A

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-08

Last modified at

2020-05-08

Status

Released

Obsoleted

Not Assigned