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Summary Geometry Related PDB entries

MK2

Summary

Name:	N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
Synonyms:	N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
Formula:	C19 H14 N6 O
Formal charge:	0
Formula weight:	342.354 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits	1.6.1	N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	n1ccc(nc1N)Nc4cc(c3oc2ccccc2c3)c5c(c4)cnn5
SMILES_CANONICAL	CACTVS	3.352	Nc1nccc(Nc2cc3cn[nH]c3c(c2)c4oc5ccccc5c4)n1
SMILES	CACTVS	3.352	Nc1nccc(Nc2cc3cn[nH]c3c(c2)c4oc5ccccc5c4)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)cc(o2)c3cc(cc4c3[nH]nc4)Nc5ccnc(n5)N
SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)cc(o2)c3cc(cc4c3[nH]nc4)Nc5ccnc(n5)N
InChI	InChI	1.03	InChI=1S/C19H14N6O/c20-19-21-6-5-17(24-19)23-13-7-12-10-22-25-18(12)14(9-13)16-8-11-3-1-2-4-15(11)26-16/h1-10H,(H,22,25)(H3,20,21,23,24)
InChIKey	InChI	1.03	IQDDLNJTLVXFQA-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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