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Summary Geometry Related PDB entries

919

Summary

Name:	4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
Synonyms:	DCC-2036
Formula:	C30 H28 F N7 O3
Formal charge:	0
Formula weight:	553.587 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
OpenEye OEToolkits	1.7.0	4-[4-[(5-tert-butyl-2-quinolin-6-yl-pyrazol-3-yl)carbamoylamino]-3-fluoro-phenoxy]-N-methyl-pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC)c5nccc(Oc1ccc(c(F)c1)NC(=O)Nc4cc(nn4c3ccc2ncccc2c3)C(C)(C)C)c5
SMILES_CANONICAL	CACTVS	3.370	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3c4ccc5ncccc5c4)C(C)(C)C)c(F)c2)ccn1
SMILES	CACTVS	3.370	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3c4ccc5ncccc5c4)C(C)(C)C)c(F)c2)ccn1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4ccc(cc4F)Oc5ccnc(c5)C(=O)NC
SMILES	OpenEye OEToolkits	1.7.0	CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4ccc(cc4F)Oc5ccnc(c5)C(=O)NC
InChI	InChI	1.03	InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
InChIKey	InChI	1.03	WVXNSAVVKYZVOE-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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