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Summary Geometry Related PDB entries

61Y

Summary

Name:	4-ethyl-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
Formula:	C16 H15 N7
Formal charge:	0
Formula weight:	305.337 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-ethyl-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
OpenEye OEToolkits	2.0.4	4-ethyl-6-[5-(1~{H}-pyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(cnc2ncc(c1nc(N)nc(c1)CC)c2c3)c4cnnc4
InChI	InChI	1.03	InChI=1S/C16H15N7/c1-2-11-4-14(23-16(17)22-11)13-8-19-15-12(13)3-9(5-18-15)10-6-20-21-7-10/h3-8H,2H2,1H3,(H,18,19)(H,20,21)(H2,17,22,23)
InChIKey	InChI	1.03	IVPOFDCEHKLJIL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1cc(nc(N)n1)c2c[nH]c3ncc(cc23)c4c[nH]nc4
SMILES	CACTVS	3.385	CCc1cc(nc(N)n1)c2c[nH]c3ncc(cc23)c4c[nH]nc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCc1cc(nc(n1)N)c2c[nH]c3c2cc(cn3)c4c[nH]nc4
SMILES	OpenEye OEToolkits	2.0.4	CCc1cc(nc(n1)N)c2c[nH]c3c2cc(cn3)c4c[nH]nc4

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