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Summary Geometry Related PDB entries

C7Y

Summary

Name:	N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
Formula:	C19 H20 N8
Formal charge:	0
Formula weight:	360.416 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.6	~{N}4-(5-cyclopropyl-1~{H}-pyrazol-3-yl)-~{N}2-[(1~{S})-1-(1~{H}-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(nc2c(cc1)ncc2)C(C)Nc3nccc(n3)Nc5cc(C4CC4)nn5
InChI	InChI	1.03	InChI=1S/C19H20N8/c1-11(13-4-5-14-15(23-13)6-8-20-14)22-19-21-9-7-17(25-19)24-18-10-16(26-27-18)12-2-3-12/h4-12,20H,2-3H2,1H3,(H3,21,22,24,25,26,27)/t11-/m0/s1
InChIKey	InChI	1.03	GUERACYCGKAFOU-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4
SMILES	CACTVS	3.385	C[CH](Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H](c1ccc2c(n1)cc[nH]2)Nc3nccc(n3)Nc4cc([nH]n4)C5CC5
SMILES	OpenEye OEToolkits	2.0.6	CC(c1ccc2c(n1)cc[nH]2)Nc3nccc(n3)Nc4cc([nH]n4)C5CC5

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