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Summary Geometry Related PDB entries

DC0

Summary

Name:	N-[(2S)-2-amino-4-methylpentyl]-L-phenylalanine
Formula:	C15 H24 N2 O2
Formal charge:	0
Formula weight:	264.363 Da
Component type:	peptide-like

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(2S)-2-amino-4-methylpentyl]-L-phenylalanine
OpenEye OEToolkits	1.7.0	(2S)-2-[[(2S)-2-azanyl-4-methyl-pentyl]amino]-3-phenyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NCC(N)CC(C)C)Cc1ccccc1
SMILES_CANONICAL	CACTVS	3.370	CC(C)C[C@H](N)CN[C@@H](Cc1ccccc1)C(O)=O
SMILES	CACTVS	3.370	CC(C)C[CH](N)CN[CH](Cc1ccccc1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)C[C@@H](CN[C@@H](Cc1ccccc1)C(=O)O)N
SMILES	OpenEye OEToolkits	1.7.0	CC(C)CC(CNC(Cc1ccccc1)C(=O)O)N
InChI	InChI	1.03	InChI=1S/C15H24N2O2/c1-11(2)8-13(16)10-17-14(15(18)19)9-12-6-4-3-5-7-12/h3-7,11,13-14,17H,8-10,16H2,1-2H3,(H,18,19)/t13-,14-/m0/s1
InChIKey	InChI	1.03	ZTDJCNPVROYUSY-KBPBESRZSA-N

222415

數據於2024-07-10公開中

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