Chemical Components in the PDB

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T10 : Summary

Code

T10

One-letter code

X

Molecule name

[1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S)-1-benzyl-3-hydroxy-2-oxopropyl]-Nalpha-[(benzyloxy)carbonyl]-L-phenylalaninamide
OpenEye OEToolkits 1.5.0 phenylmethyl N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-phenyl-butan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate

Formula

C27 H28 N2 O5

Formal charge

0

Molecular weight

460.522 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(CO)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)Cc3ccccc3
SMILES CACTVS 3.341 OCC(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(C(=O)CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3
Canonical SMILES CACTVS 3.341 OCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@H](C(=O)CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3

IUPAC InChI

InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1

IUPAC InChI key

OACUXIVGLLCILS-ZEQRLZLVSA-N
T10

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-08-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned