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Summary Geometry Related PDB entries

2ET

Summary

Name:	N-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]-L-leucine
Formula:	C17 H21 N O5
Formal charge:	0
Formula weight:	319.352 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]-L-leucine
OpenEye OEToolkits	1.7.6	(2S)-4-methyl-2-[(4-methyl-7-oxidanyl-2-oxidanylidene-chromen-8-yl)methylamino]pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NCc2c(O)ccc1c2OC(=O)C=C1C)CC(C)C
InChI	InChI	1.03	InChI=1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKey	InChI	1.03	YPJLUCAXHFPZJD-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C[C@H](NCc1c(O)ccc2C(=CC(=O)Oc12)C)C(O)=O
SMILES	CACTVS	3.385	CC(C)C[CH](NCc1c(O)ccc2C(=CC(=O)Oc12)C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1=CC(=O)Oc2c1ccc(c2CN[C@@H](CC(C)C)C(=O)O)O
SMILES	OpenEye OEToolkits	1.7.6	CC1=CC(=O)Oc2c1ccc(c2CNC(CC(C)C)C(=O)O)O

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