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Summary Geometry Related PDB entries

73A

Summary

Name:	(2E)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)prop-2-enamide
Synonyms:	Rao-IV-151, unbound form
Formula:	C22 H23 Cl N6 O2
Formal charge:	0
Formula weight:	438.91 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)prop-2-enamide
OpenEye OEToolkits	2.0.5	(~{E})-3-[4-azanyl-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-~{N}-propan-2-yl-prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21ncnc(c1c(c(/C=C(/C(NC(C)C)=O)C#N)n2CCOC)c3ccc(cc3)Cl)N
InChI	InChI	1.03	InChI=1S/C22H23ClN6O2/c1-13(2)28-22(30)15(11-24)10-17-18(14-4-6-16(23)7-5-14)19-20(25)26-12-27-21(19)29(17)8-9-31-3/h4-7,10,12-13H,8-9H2,1-3H3,(H,28,30)(H2,25,26,27)/b15-10+
InChIKey	InChI	1.03	VJGVUTLADNGMJV-XNTDXEJSSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCn1c(\C=C(/C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13
SMILES	CACTVS	3.385	COCCn1c(C=C(C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CC(C)NC(=O)/C(=C/c1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Cl)/C#N
SMILES	OpenEye OEToolkits	2.0.5	CC(C)NC(=O)C(=Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Cl)C#N

225946

PDB entries from 2024-10-09

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