Chemical Components in the PDB

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0BM : Summary

Code

0BM

One-letter code

X

Molecule name

N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-L-prolinamide
OpenEye OEToolkits 1.7.2 (2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methylsulfonylamino)-3-phenyl-propanoyl]pyrrolidine-2-carboxamide

Formula

C22 H34 N6 O4 S

Formal charge

0

Molecular weight

478.608 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC1CCN(C(=[N@H])N)CC1)C3N(C(=O)C(NS(=O)(=O)C)Cc2ccccc2)CCC3
SMILES CACTVS 3.370 C[S](=O)(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C(N)=N
SMILES OpenEye OEToolkits 1.7.2 CS(=O)(=O)NC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NCC3CCN(CC3)C(=N)N
Canonical SMILES CACTVS 3.370 C[S](=O)(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCC3CCN(CC3)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.7.2 [H]/N=C(\N)/N1CCC(CC1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)C

IUPAC InChI

InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)/t18-,19+/m1/s1

IUPAC InChI key

UCVAQBJLJIKTFJ-MOPGFXCFSA-N

Has sub-components

 03S , 03N
0BM

wwPDB Information

Atom count

67 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-30

Last modified at

2011-10-07

Status

Released

Obsoleted

Not Assigned