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Summary Geometry Related PDB entries

29L

Summary

Name:	2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol
Formula:	C19 H18 N4 O2
Formal charge:	0
Formula weight:	334.372 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol
OpenEye OEToolkits	1.7.6	2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-yl-pyrazol-1-yl]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCn2nc(c1ccncc1)c(c2)c4ccc3\C(=N\O)CCc3c4
InChI	InChI	1.03	InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+
InChIKey	InChI	1.03	DEZZLWQELQORIU-RELWKKBWSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCn1cc(c2ccc/3c(CCC/3=N/O)c2)c(n1)c4ccncc4
SMILES	CACTVS	3.385	OCCn1cc(c2ccc3c(CCC3=NO)c2)c(n1)c4ccncc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc\2c(cc1c3cn(nc3c4ccncc4)CCO)CC/C2=N\O
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1c3cn(nc3c4ccncc4)CCO)CCC2=NO

247536

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