Chemical Components in the PDB

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P10 : Summary

Code

P10

One-letter code

X

Molecule name

[1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-PHENYL-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S)-3-hydroxy-2-oxo-1-(2-phenylethyl)propyl]-Nalpha-[(pyridin-3-ylmethoxy)carbonyl]-L-phenylalaninamide
OpenEye OEToolkits 1.5.0 pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenyl-pentan-3-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate

Formula

C27 H29 N3 O5

Formal charge

0

Molecular weight

475.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(CO)C(NC(=O)C(NC(=O)OCc1cccnc1)Cc2ccccc2)CCc3ccccc3
SMILES CACTVS 3.341 OCC(=O)[CH](CCc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3cccnc3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCC(C(=O)CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3cccnc3
Canonical SMILES CACTVS 3.341 OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3cccnc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC[C@@H](C(=O)CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3cccnc3

IUPAC InChI

InChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24-/m0/s1

IUPAC InChI key

QCUBCTPTNWPFBC-ZEQRLZLVSA-N
P10

wwPDB Information

Atom count

64 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-08-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned