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Summary Geometry Related PDB entries

S56

Summary

Name:	(2S)-3-[4-amino-7-(2-methoxyethyl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanamide
Synonyms:	Rao-IV-156, bound form
Formula:	C28 H30 N6 O3
Formal charge:	0
Formula weight:	498.576 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-3-[4-amino-7-(2-methoxyethyl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanamide
OpenEye OEToolkits	2.0.6	(2~{S})-3-[4-azanyl-7-(2-methoxyethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-~{N}-propan-2-yl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C(C#N)Cc3c(c2ccc(Oc1ccccc1)cc2)c4c(n3CCOC)ncnc4N)NC(C)C
InChI	InChI	1.03	InChI=1S/C28H30N6O3/c1-18(2)33-28(35)20(16-29)15-23-24(25-26(30)31-17-32-27(25)34(23)13-14-36-3)19-9-11-22(12-10-19)37-21-7-5-4-6-8-21/h4-12,17-18,20H,13-15H2,1-3H3,(H,33,35)(H2,30,31,32)/t20-/m0/s1
InChIKey	InChI	1.03	GAMOPTBAZOPJOL-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCn1c(C[C@@H](C#N)C(=O)NC(C)C)c(c2ccc(Oc3ccccc3)cc2)c4c(N)ncnc14
SMILES	CACTVS	3.385	COCCn1c(C[CH](C#N)C(=O)NC(C)C)c(c2ccc(Oc3ccccc3)cc2)c4c(N)ncnc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)NC(=O)[C@@H](Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Oc4ccccc4)C#N
SMILES	OpenEye OEToolkits	2.0.6	CC(C)NC(=O)C(Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Oc4ccccc4)C#N

222415

數據於2024-07-10公開中

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