Chemical Components in the PDB

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M8A : Summary

Code

M8A

One-letter code

X

Molecule name

benzyl (2R)-2-{[4-(3-oxopropyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 benzyl (2R)-2-{[4-(3-oxopropyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate
OpenEye OEToolkits 1.7.6 (phenylmethyl) (2R)-2-[[4-(3-oxidanylidenepropyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

Formula

C22 H24 N2 O4

Formal charge

0

Molecular weight

380.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CCCc1ccc(cc1)NC(=O)C3N(C(=O)OCc2ccccc2)CCC3
SMILES CACTVS 3.385 O=CCCc1ccc(NC(=O)[CH]2CCCN2C(=O)OCc3ccccc3)cc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)COC(=O)N2CCCC2C(=O)Nc3ccc(cc3)CCC=O
Canonical SMILES CACTVS 3.385 O=CCCc1ccc(NC(=O)[C@H]2CCCN2C(=O)OCc3ccccc3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)COC(=O)N2CCC[C@@H]2C(=O)Nc3ccc(cc3)CCC=O

IUPAC InChI

InChI=1S/C22H24N2O4/c25-15-5-8-17-10-12-19(13-11-17)23-21(26)20-9-4-14-24(20)22(27)28-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,15,20H,4-5,8-9,14,16H2,(H,23,26)/t20-/m1/s1

IUPAC InChI key

ACUUWDZYZLDIFD-HXUWFJFHSA-N
M8A

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-27

Last modified at

2015-02-20

Status

Released

Obsoleted

Not Assigned