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Summary Geometry Related PDB entries

4SI

Summary

Name:	4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide
Formula:	C23 H22 Cl N5 O
Formal charge:	0
Formula weight:	419.907 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide
OpenEye OEToolkits	2.0.7	4-[3-[(2~{S})-4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]but-3-yn-2-yl]-4-chloranyl-phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1Cl)c1ccc(cc1)C(N)=O
InChI	InChI	1.03	InChI=1S/C23H22ClN5O/c1-3-20-17(21(25)29-23(27)28-20)10-4-13(2)18-12-16(9-11-19(18)24)14-5-7-15(8-6-14)22(26)30/h5-9,11-13H,3H2,1-2H3,(H2,26,30)(H4,25,27,28,29)/t13-/m0/s1
InChIKey	InChI	1.03	LTCWEPCGQPOIRQ-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2Cl)c3ccc(cc3)C(N)=O
SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(ccc2Cl)c3ccc(cc3)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2Cl)c3ccc(cc3)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2Cl)c3ccc(cc3)C(=O)N

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