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Summary Geometry Related PDB entries

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Summary

Name:	1-methyl-5-{[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]carbamoyl}-1H-pyrazole-4-carboxylic acid
Formula:	C18 H14 N6 O3
Formal charge:	0
Formula weight:	362.342 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-methyl-5-{[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]carbamoyl}-1H-pyrazole-4-carboxylic acid
OpenEye OEToolkits	2.0.7	1-methyl-5-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1
InChI	InChI	1.03	InChI=1S/C18H14N6O3/c1-23-15(12(9-19-23)17(26)27)16(25)21-14-7-8-24-10-13(20-18(24)22-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,26,27)(H,20,21,22,25)
InChIKey	InChI	1.03	KHJRVZTUYGBHAC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(C(O)=O)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
SMILES	CACTVS	3.385	Cn1ncc(C(O)=O)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)O)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)O)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4

222415

数据于2024-07-10公开中

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