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Summary Geometry Related PDB entries

3J1

Summary

Name:	8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one
Formula:	C19 H16 N4 O2
Formal charge:	0
Formula weight:	332.356 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one
OpenEye OEToolkits	1.9.2	8-(hydroxymethyl)-2-[4-(1-methylpyrazol-4-yl)phenyl]-3H-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c4cccc(c4N=C(N1)c3ccc(c2cn(nc2)C)cc3)CO
InChI	InChI	1.03	InChI=1S/C19H16N4O2/c1-23-10-15(9-20-23)12-5-7-13(8-6-12)18-21-17-14(11-24)3-2-4-16(17)19(25)22-18/h2-10,24H,11H2,1H3,(H,21,22,25)
InChIKey	InChI	1.03	QFGWEEXXBWEZBP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(CO)cccc4C(=O)N3
SMILES	CACTVS	3.385	Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(CO)cccc4C(=O)N3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO
SMILES	OpenEye OEToolkits	1.9.2	Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO

223532

数据于2024-08-07公开中

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