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Summary Geometry Related PDB entries

W9D

Summary

Name:	5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one
Formula:	C24 H22 N6 O4
Formal charge:	0
Formula weight:	458.469 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one
OpenEye OEToolkits	2.0.7	3,3-dimethyl-5-[[5-(1,3,4-oxadiazol-2-yl)-4-[[(1~{S})-2-oxidanyl-1-phenyl-ethyl]amino]pyrimidin-2-yl]amino]-2-benzofuran-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(cc2c1C(OC2(C)C)=O)Nc4ncc(c3ocnn3)c(n4)NC(CO)c5ccccc5
InChI	InChI	1.03	InChI=1S/C24H22N6O4/c1-24(2)18-10-15(8-9-16(18)22(32)34-24)27-23-25-11-17(21-30-26-13-33-21)20(29-23)28-19(12-31)14-6-4-3-5-7-14/h3-11,13,19,31H,12H2,1-2H3,(H2,25,27,28,29)/t19-/m1/s1
InChIKey	InChI	1.03	RVSSNRBUPQUIEG-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[C@H](CO)c4ccccc4)n3)c5ocnn5)cc12
SMILES	CACTVS	3.385	CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[CH](CO)c4ccccc4)n3)c5ocnn5)cc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)N[C@H](CO)c4ccccc4)c5nnco5)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)NC(CO)c4ccccc4)c5nnco5)C

226262

PDB entries from 2024-10-16

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