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Summary Geometry Related PDB entries

R49

Summary

Name:	1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
Formula:	C30 H31 N7 O
Formal charge:	0
Formula weight:	505.613 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
OpenEye OEToolkits	1.5.0	3-[4-[(6-aminoquinolin-4-yl)amino]phenyl]-1-[5-tert-butyl-2-(3-methylphenyl)pyrazol-3-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc3ccc(Nc1c2cc(N)ccc2ncc1)cc3)Nc5cc(nn5c4cccc(c4)C)C(C)(C)C
SMILES_CANONICAL	CACTVS	3.341	Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ccnc5ccc(N)cc45)cc3)C(C)(C)C
SMILES	CACTVS	3.341	Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ccnc5ccc(N)cc45)cc3)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Nc4ccnc5c4cc(cc5)N
SMILES	OpenEye OEToolkits	1.5.0	Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Nc4ccnc5c4cc(cc5)N
InChI	InChI	1.03	InChI=1S/C30H31N7O/c1-19-6-5-7-23(16-19)37-28(18-27(36-37)30(2,3)4)35-29(38)34-22-11-9-21(10-12-22)33-26-14-15-32-25-13-8-20(31)17-24(25)26/h5-18H,31H2,1-4H3,(H,32,33)(H2,34,35,38)
InChIKey	InChI	1.03	MKHUGLZLKVCOGF-UHFFFAOYSA-N

222415

건을2024-07-10부터공개중

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