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Summary Geometry Related PDB entries

6K1

Summary

Name:	N-{5-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide
Formula:	C23 H21 Cl N6 O2
Formal charge:	0
Formula weight:	448.905 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{5-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide
OpenEye OEToolkits	2.0.4	~{N}-[5-(4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)carbonylpyridin-3-yl]-2-(4-chlorophenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(c1c(ncnc1n2C(C)C)N)C(=O)c4cncc(NC(Cc3ccc(cc3)Cl)=O)c4
InChI	InChI	1.03	InChI=1S/C23H21ClN6O2/c1-13(2)30-11-18(20-22(25)27-12-28-23(20)30)21(32)15-8-17(10-26-9-15)29-19(31)7-14-3-5-16(24)6-4-14/h3-6,8-13H,7H2,1-2H3,(H,29,31)(H2,25,27,28)
InChIKey	InChI	1.03	KVAUYQFSODRWMC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c4c(N)ncnc14
SMILES	CACTVS	3.385	CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c4c(N)ncnc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC(C)n1cc(c2c1ncnc2N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.4	CC(C)n1cc(c2c1ncnc2N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)Cl

222415

건을2024-07-10부터공개중

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