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Summary Geometry Related PDB entries

EWB

Summary

Name:	[(1S)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydroxy)borate(1-)
Formula:	C16 H19 B N O4
Formal charge:	-1
Formula weight:	300.137 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	[(1S)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydroxy)borate(1-)
OpenEye OEToolkits	1.6.1	trihydroxy-[(1S)-1-[[2-(phenylmethyl)phenyl]carbonylamino]ethyl]boron

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1ccccc1Cc2ccccc2)NC([B-](O)(O)O)C
SMILES_CANONICAL	CACTVS	3.352	C[C@@H](NC(=O)c1ccccc1Cc2ccccc2)[B-](O)(O)O
SMILES	CACTVS	3.352	C[CH](NC(=O)c1ccccc1Cc2ccccc2)[B-](O)(O)O
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	[B-]([C@@H](C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O)O
SMILES	OpenEye OEToolkits	1.6.1	[B-](C(C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O)O
InChI	InChI	1.03	InChI=1S/C16H19BNO4/c1-12(17(20,21)22)18-16(19)15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-10,12,20-22H,11H2,1H3,(H,18,19)/q-1/t12-/m1/s1
InChIKey	InChI	1.03	KXUAFLYMMJHXHZ-GFCCVEGCSA-N

222415

PDB entries from 2024-07-10

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