Chemical Components in the PDB

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2P8 : Summary

Code

2P8

One-letter code

X

Molecule name

(2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidine-1-carboxamide
OpenEye OEToolkits 1.7.6 (2S)-2-[(2S)-2-[(1R)-1,2-bis(oxidanyl)ethyl]pyrrolidin-1-yl]carbonyl-N-(phenylmethyl)pyrrolidine-1-carboxamide

Formula

C19 H27 N3 O4

Formal charge

0

Molecular weight

361.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1C(C(O)CO)CCC1)C3N(C(=O)NCc2ccccc2)CCC3
SMILES CACTVS 3.370 OC[CH](O)[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)NCc3ccccc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNC(=O)N2CCCC2C(=O)N3CCCC3C(CO)O
Canonical SMILES CACTVS 3.370 OC[C@H](O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)NCc3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3[C@H](CO)O

IUPAC InChI

InChI=1S/C19H27N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-17,23-24H,4-5,8-13H2,(H,20,26)/t15-,16-,17-/m0/s1

IUPAC InChI key

KPSYULVHJGJVEA-ULQDDVLXSA-N
2P8

wwPDB Information

Atom count

53 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-15

Last modified at

2012-05-11

Status

Released

Obsoleted

Not Assigned