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Summary Geometry Related PDB entries

X5W

Summary

Name:	[3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron
Formula:	C27 H25 B N3 O6
Formal charge:	0
Formula weight:	498.315 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H25BN3O6/c1-31(16-17-7-5-4-6-8-17)27(33)18-11-19(28(34)35)13-20(12-18)29-26(32)24-15-25(37-3)22-10-9-21(36-2)14-23(22)30-24/h4-15,34H,16H2,1-3H3,(H,29,32)
InChIKey	InChI	1.06	ZSCFNVNMTWBBBO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2c(OC)cc(nc2c1)C(=O)Nc3cc(cc(c3)C(=O)N(C)Cc4ccccc4)[B](O)=O
SMILES	CACTVS	3.385	COc1ccc2c(OC)cc(nc2c1)C(=O)Nc3cc(cc(c3)C(=O)N(C)Cc4ccccc4)[B](O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	B(=O)(c1cc(cc(c1)NC(=O)c2cc(c3ccc(cc3n2)OC)OC)C(=O)N(C)Cc4ccccc4)O
SMILES	OpenEye OEToolkits	2.0.7	B(=O)(c1cc(cc(c1)NC(=O)c2cc(c3ccc(cc3n2)OC)OC)C(=O)N(C)Cc4ccccc4)O

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