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Summary Geometry Related PDB entries

BKD

Summary

Name:	1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
Formula:	C20 H22 N4 O
Formal charge:	0
Formula weight:	334.415 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
OpenEye OEToolkits	2.0.6	1-[1-(cyclopropylmethyl)-3-(1~{H}-indol-4-yl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C5C(Cn4c1CCN(C(C)=O)Cc1c(c2c3c(ccc2)ncc3)n4)C5
InChI	InChI	1.03	InChI=1S/C20H22N4O/c1-13(25)23-10-8-19-17(12-23)20(22-24(19)11-14-5-6-14)16-3-2-4-18-15(16)7-9-21-18/h2-4,7,9,14,21H,5-6,8,10-12H2,1H3
InChIKey	InChI	1.03	MPXKOIKIRQBXKT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCc2n(CC3CC3)nc(c2C1)c4cccc5[nH]ccc45
SMILES	CACTVS	3.385	CC(=O)N1CCc2n(CC3CC3)nc(c2C1)c4cccc5[nH]ccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(=O)N1CCc2c(c(nn2CC3CC3)c4cccc5c4cc[nH]5)C1
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)N1CCc2c(c(nn2CC3CC3)c4cccc5c4cc[nH]5)C1

223166

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