Chemical Components in the PDB

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MD8 : Summary

Code

MD8

One-letter code

X

Molecule name

(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide

Formula

C21 H25 N3 O3

Formal charge

0

Molecular weight

367.442 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(O)cc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)O)N
Canonical SMILES CACTVS 3.385 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)O)N

IUPAC InChI

InChI=1S/C21H25N3O3/c22-18(13-15-5-2-1-3-6-15)21(27)24-12-4-7-19(24)20(26)23-14-16-8-10-17(25)11-9-16/h1-3,5-6,8-11,18-19,25H,4,7,12-14,22H2,(H,23,26)/t18-,19+/m1/s1

IUPAC InChI key

FQTMKKZTHOHYNU-MOPGFXCFSA-N
MD8

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-11

Last modified at

2020-11-13

Status

Released

Obsoleted

Not Assigned