HNX 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 HNX

(2~{S})-2-azanyl-7-(naphthalen-1-ylmethoxy)-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid

Created:	2021-01-22
Last modified:	2021-03-10

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1 entries where HNX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	17

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	(2~{S})-2-azanyl-7-(naphthalen-1-ylmethoxy)-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-azanyl-7-(naphthalen-1-ylmethoxy)-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid
Formula	C22 H21 N O3
Molecular Weight	347.407
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	N[C]1(CCc2ccc(OCc3cccc4ccccc34)cc2C1)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cccc2COc3ccc4c(c3)CC(CC4)(C(=O)O)N
Canonical SMILES	CACTVS	3.385	N[C@]1(CCc2ccc(OCc3cccc4ccccc34)cc2C1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cccc2COc3ccc4c(c3)C[C@@](CC4)(C(=O)O)N
InChI	InChI	1.03	InChI=1S/C22H21NO3/c23-22(21(24)25)11-10-15-8-9-19(12-18(15)13-22)26-14-17-6-3-5-16-4-1-2-7-20(16)17/h1-9,12H,10-11,13-14,23H2,(H,24,25)/t22-/m0/s1
InChIKey	InChI	1.03	HRZHVSYWPDDNHF-QFIPXVFZSA-N

Related Resource References

Resource Name	Reference
PubChem	155804444

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