H0Y 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 H0Y

6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid

Created:	2013-02-04
Last modified:	2014-09-05

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1 entries where H0Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	22

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid
Formula	C23 H18 N4 O2 S
Molecular Weight	414.48
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1nc(ccc1)c2ccc5c(c2)/C(=N/Nc3nc4ccccc4s3)CCC5
SMILES	CACTVS	3.385	OC(=O)c1cccc(n1)c2ccc3CCCC(=NNc4sc5ccccc5n4)c3c2
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)nc(s2)NN=C3CCCc4c3cc(cc4)c5cccc(n5)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1cccc(n1)c2ccc3CCC\C(=N/Nc4sc5ccccc5n4)c3c2
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)nc(s2)N/N=C/3\CCCc4c3cc(cc4)c5cccc(n5)C(=O)O
InChI	InChI	1.03	InChI=1S/C23H18N4O2S/c28-22(29)20-9-4-7-17(24-20)15-12-11-14-5-3-8-18(16(14)13-15)26-27-23-25-19-6-1-2-10-21(19)30-23/h1-2,4,6-7,9-13H,3,5,8H2,(H,25,27)(H,28,29)/b26-18+
InChIKey	InChI	1.03	ZGERKAMDOWOUTN-NLRVBDNBSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3287282
PubChem	59438327
ChEMBL	CHEMBL3287282

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