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Summary Geometry Related PDB entries

U7H

Summary

Name:	2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-1H-pyrazol-1-yl)propan-1-one
Synonyms:	(2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-pyrazol-1-yl)-2-oxidanyl-propan-1-one
Formula:	C27 H29 N5 O2
Formal charge:	0
Formula weight:	455.551 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-pyrazol-1-yl)-2-oxidanyl-propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H29N5O2/c1-20-24(21-7-4-3-5-8-21)18-32(29-20)19-27(2,34)26(33)31-15-13-30(14-16-31)25-10-6-9-22-17-28-12-11-23(22)25/h3-12,17-18,34H,13-16,19H2,1-2H3/t27-/m0/s1
InChIKey	InChI	1.03	NIAOQHXCKBVCFC-MHZLTWQESA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nn(C[C@](C)(O)C(=O)N2CCN(CC2)c3cccc4cnccc34)cc1c5ccccc5
SMILES	CACTVS	3.385	Cc1nn(C[C](C)(O)C(=O)N2CCN(CC2)c3cccc4cnccc34)cc1c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cn(n1)C[C@@](C)(C(=O)N2CCN(CC2)c3cccc4c3ccnc4)O)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cn(n1)CC(C)(C(=O)N2CCN(CC2)c3cccc4c3ccnc4)O)c5ccccc5

222415

PDB entries from 2024-07-10

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