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Summary Geometry Related PDB entries

PRD_001114

Summary

Name:	N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
Formula:	C27 H28 N2 O3
Formal charge:	0
Fomular weight:	428.523
Component type:	peptide-like
Polymer sequences:	TCA, PHE, PHL
Non-polymer components:
BIRD class:	Enzyme inhibitor
Represented as:	single molecule
Families:	FAM_000345

Program	Version	Name
ACDLabs	12.01	N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
OpenEye OEToolkits	1.7.2	(2S)-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(\\C=C\\c1ccccc1)NC(C(=O)NC(Cc2ccccc2)CO)Cc3ccccc3
InChI	InChI	1.03	InChI=1S/C27H28N2O3/c30-20-24(18-22-12-6-2-7-13-22)28-27(32)25(19-23-14-8-3-9-15-23)29-26(31)17-16-21-10-4-1-5-11-21/h1-17,24-25,30H,18-20H2,(H,28,32)(H,29,31)/b17-16+/t24-,25-/m0/s1
InChIKey	InChI	1.03	GEVQDXBVGFGWFA-KQRRRSJSSA-N
SMILES_CANONICAL	CACTVS	3.370	OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3
SMILES	CACTVS	3.370	OC[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc(cc1)C[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)CC(CO)NC(=O)C(Cc2ccccc2)NC(=O)C=Cc3ccccc3

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