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Summary Geometry Related PDB entries

3HN

Summary

Name:	3-(4-{[(4-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide
Formula:	C23 H19 F N6 O2
Formal charge:	0
Formula weight:	430.434 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(4-{[(4-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide
OpenEye OEToolkits	1.9.2	3-[4-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyridin-4-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)NC(=O)Nc2cn(nc2)c4cccc(C(=O)Nc3ccnc(c3)C)c4
InChI	InChI	1.03	InChI=1S/C23H19FN6O2/c1-15-11-19(9-10-25-15)27-22(31)16-3-2-4-21(12-16)30-14-20(13-26-30)29-23(32)28-18-7-5-17(24)6-8-18/h2-14H,1H3,(H,25,27,31)(H2,28,29,32)
InChIKey	InChI	1.03	CHEAXMFRMQDNIT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccc(F)cc4)cn3)ccn1
SMILES	CACTVS	3.385	Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccc(F)cc4)cn3)ccn1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccc(cc4)F
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccc(cc4)F

227344

數據於2024-11-13公開中

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