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Summary Geometry Related PDB entries

6QP

Summary

Name:	2-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
Formula:	C22 H17 Cl F2 N2 O5 S
Formal charge:	0
Formula weight:	494.896 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	2-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H17ClF2N2O5S/c23-17-2-1-3-18(25)21(17)22(29)26-14-6-9-20-19(10-14)27(11-15(12-28)32-20)33(30,31)16-7-4-13(24)5-8-16/h1-10,15,28H,11-12H2,(H,26,29)/t15-/m1/s1
InChIKey	InChI	1.03	SLEGUDDXVCZXRA-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1)[S](=O)(=O)c4ccc(F)cc4
SMILES	CACTVS	3.385	OC[CH]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1)[S](=O)(=O)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	c1cc(c(c(c1)Cl)C(=O)Nc2ccc3c(c2)N(C[C@@H](O3)CO)S(=O)(=O)c4ccc(cc4)F)F
SMILES	OpenEye OEToolkits	2.0.5	c1cc(c(c(c1)Cl)C(=O)Nc2ccc3c(c2)N(CC(O3)CO)S(=O)(=O)c4ccc(cc4)F)F

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