Chemical Components in the PDB

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N9D : Summary

Code

N9D

One-letter code

X

Molecule name

(3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid
OpenEye OEToolkits 2.0.7 (3~{R},5~{S})-5-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid

Formula

C16 H23 N3 O4

Formal charge

0

Molecular weight

321.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(ccc(N1C(CC(C(O)=O)N)CC(C(=O)O)N1)c2)CCC
SMILES CACTVS 3.385 CCCc1ccc(cc1)N2N[CH](C[CH]2C[CH](N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCc1ccc(cc1)N2C(CC(N2)C(=O)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 CCCc1ccc(cc1)N2N[C@H](C[C@@H]2C[C@@H](N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCc1ccc(cc1)N2[C@H](C[C@@H](N2)C(=O)O)C[C@H](C(=O)O)N

IUPAC InChI

InChI=1S/C16H23N3O4/c1-2-3-10-4-6-11(7-5-10)19-12(8-13(17)15(20)21)9-14(18-19)16(22)23/h4-7,12-14,18H,2-3,8-9,17H2,1H3,(H,20,21)(H,22,23)/t12-,13+,14+/m0/s1

IUPAC InChI key

UPNZKJBKYMIUDF-BFHYXJOUSA-N
N9D

wwPDB Information

Atom count

46 (23 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