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Summary Geometry Related PDB entries

H6A

Summary

Name:	2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid
Formula:	C29 H30 N4 O3
Formal charge:	0
Formula weight:	482.574 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid
OpenEye OEToolkits	2.0.6	2-[5-phenyl-4-[(~{R})-phenyl(2-piperidin-1-ylethoxy)methyl]pyrazol-1-yl]pyridine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(O)c1ccnc(c1)n3c(c2ccccc2)c(cn3)C(c4ccccc4)OCCN5CCCCC5
InChI	InChI	1.03	InChI=1S/C29H30N4O3/c34-29(35)24-14-15-30-26(20-24)33-27(22-10-4-1-5-11-22)25(21-31-33)28(23-12-6-2-7-13-23)36-19-18-32-16-8-3-9-17-32/h1-2,4-7,10-15,20-21,28H,3,8-9,16-19H2,(H,34,35)/t28-/m1/s1
InChIKey	InChI	1.03	HAJRSCRWEDXEKU-MUUNZHRXSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccnc(c1)n2ncc([C@H](OCCN3CCCCC3)c4ccccc4)c2c5ccccc5
SMILES	CACTVS	3.385	OC(=O)c1ccnc(c1)n2ncc([CH](OCCN3CCCCC3)c4ccccc4)c2c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2c(cnn2c3cc(ccn3)C(=O)O)[C@@H](c4ccccc4)OCCN5CCCCC5
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2c(cnn2c3cc(ccn3)C(=O)O)C(c4ccccc4)OCCN5CCCCC5

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