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Summary Geometry Related PDB entries

PRD_000782

Summary

Name:	Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyphenyl)-4-hydroxy-3-oxobutan-2-yl]-L-phenylalaninamide
Synonyms:	Z-Phe-Tyr(OBut)-COCHO
Formula:	C31 H36 N2 O6
Formal charge:	0
Fomular weight:	532.627
Component type:	peptide-like
Polymer sequences:	PHQ, PHE, TY0
Non-polymer components:
BIRD class:	Enzyme inhibitor
Represented as:	single molecule

Program	Version	Name
ACDLabs	12.01	Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyphenyl)-4-hydroxy-3-oxobutan-2-yl]-L-phenylalaninamide
OpenEye OEToolkits	1.7.0	phenylmethyl N-[(2S)-1-[[(2S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-butan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)CO)Cc2ccc(OC(C)(C)C)cc2)Cc3ccccc3
SMILES_CANONICAL	CACTVS	3.370	CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3)C(=O)CO)cc1
SMILES	CACTVS	3.370	CC(C)(C)Oc1ccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3)C(=O)CO)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)(C)Oc1ccc(cc1)C[C@@H](C(=O)CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
SMILES	OpenEye OEToolkits	1.7.0	CC(C)(C)Oc1ccc(cc1)CC(C(=O)CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3
InChI	InChI	1.03	InChI=1S/C31H36N2O6/c1-31(2,3)39-25-16-14-23(15-17-25)18-26(28(35)20-34)32-29(36)27(19-22-10-6-4-7-11-22)33-30(37)38-21-24-12-8-5-9-13-24/h4-17,26-27,34H,18-21H2,1-3H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
InChIKey	InChI	1.03	DKORZCNOWZIKDV-SVBPBHIXSA-N

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PDB entries from 2024-05-01

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