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Summary Geometry Related PDB entries

JT7

Summary

Name:	N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
Formula:	C19 H30 B Cl N2 O5
Formal charge:	0
Formula weight:	412.716 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
OpenEye OEToolkits	2.0.6	[(1~{R})-1-[[(2~{S})-2-[(2-chloranyl-4-methoxy-phenyl)carbonylamino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1c(C(NC(C(NC(CC(C)C)B(O)O)=O)CC(C)C)=O)ccc(OC)c1
InChI	InChI	1.03	InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1
InChIKey	InChI	1.03	IUZAVACFOSUDSF-IRXDYDNUSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)B(O)O)c(Cl)c1
SMILES	CACTVS	3.385	COc1ccc(C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(C)C)B(O)O)c(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	B([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(cc1Cl)OC)(O)O
SMILES	OpenEye OEToolkits	2.0.6	B(C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1Cl)OC)(O)O

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