GXH Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API GXH

3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide

Created:	2018-10-16
Last modified:	2019-04-17

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1 entries where GXH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	0
Bond Count	73
Aromatic Bond Count	29

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Chemical Component Summary
Name	3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide
Systematic Name (OpenEye OEToolkits)	3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide
Formula	C31 H28 F N5 O3 S
Molecular Weight	569.649
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3sc(NNc4ccccc4)nc3c5ccc(F)cc5)c1
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(c(c1)CCC(=O)Nc2cc(ccn2)c3c(nc(s3)NNc4ccccc4)c5ccc(cc5)F)OC
Canonical SMILES	CACTVS	3.385	COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3sc(NNc4ccccc4)nc3c5ccc(F)cc5)c1
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(c(c1)CCC(=O)Nc2cc(ccn2)c3c(nc(s3)NNc4ccccc4)c5ccc(cc5)F)OC
InChI	InChI	1.03	InChI=1S/C31H28FN5O3S/c1-39-25-13-14-26(40-2)21(18-25)10-15-28(38)34-27-19-22(16-17-33-27)30-29(20-8-11-23(32)12-9-20)35-31(41-30)37-36-24-6-4-3-5-7-24/h3-9,11-14,16-19,36H,10,15H2,1-2H3,(H,35,37)(H,33,34,38)
InChIKey	InChI	1.03	IREZAYNVTNYSLH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	137796768

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