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Summary Geometry Related PDB entries

75H

Summary

Name:	N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
Formula:	C31 H29 F N4 O5
Formal charge:	0
Formula weight:	556.584 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
OpenEye OEToolkits	2.0.5	~{N}-[3-fluoranyl-4-(7-methoxyquinolin-4-yl)oxy-phenyl]-5-methyl-1-(2-methyl-2-oxidanyl-propyl)-3-oxidanylidene-2-phenyl-pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1cc2c(cc1)c(ccn2)Oc3c(F)cc(cc3)NC(=O)C=4C(=O)N(N(C=4C)CC(C)(C)O)c5ccccc5
InChI	InChI	1.03	InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(21-8-6-5-7-9-21)35(19)18-31(2,3)39)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(40-4)11-12-23(25)26/h5-17,39H,18H2,1-4H3,(H,34,37)
InChIKey	InChI	1.03	UYMSIPINLJNNOU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(CC(C)(C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1
SMILES	CACTVS	3.385	COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(CC(C)(C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CC1=C(C(=O)N(N1CC(C)(C)O)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OC
SMILES	OpenEye OEToolkits	2.0.5	CC1=C(C(=O)N(N1CC(C)(C)O)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OC

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PDB entries from 2024-07-10

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