Chemical Components in the PDB

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DP7 : Summary

Code

DP7

One-letter code

X

Molecule name

AC-(D)PHE-PRO-BOROARG-OH

Systematic names

ProgramVersionName
ACDLabs 10.04 N-acetyl-D-phenylalanyl-N-[(1R)-4-carbamimidamido-1-(dihydroxyboranyl)butyl]-L-prolinamide
OpenEye OEToolkits 1.5.0 [(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-carbamimidamido-butyl]boronic acid

Formula

C21 H33 B N6 O5

Formal charge

0

Molecular weight

460.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(B(O)O)CCCNC(=[N@H])N)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2
SMILES CACTVS 3.341 CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)B(O)O
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(N)NCCCC(B(O)O)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C
Canonical SMILES CACTVS 3.341 CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/N)\NCCC[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C

IUPAC InChI

InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1

IUPAC InChI key

FXFYPTZERULUBS-SQNIBIBYSA-N
DP7

wwPDB Information

Atom count

66 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned