English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

71D

Summary

Name:	(2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanami de
Synonyms:	Rao-IV-151, bound form
Formula:	C22 H25 Cl N6 O2
Formal charge:	0
Formula weight:	440.926 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3nc(c1c(n(CCOC)c(c1c2ccc(Cl)cc2)CC(C#N)C(NC(C)C)=O)n3)N
InChI	InChI	1.03	InChI=1S/C22H25ClN6O2/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/h4-7,12-13,15H,8-10H2,1-3H3,(H,28,30)(H2,25,26,27)/t15-/m1/s1
InChIKey	InChI	1.03	GWOKLTYKEJQNOY-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCn1c(C[C@H](C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13
SMILES	CACTVS	3.385	COCCn1c(C[CH](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@H](Cc1c(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

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon