Chemical Components in the PDB

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H6A : Summary

Code

H6A

One-letter code

X

Molecule name

2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid

Systematic names

ProgramVersionName
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

Formula

C29 H30 N4 O3

Formal charge

0

Molecular weight

482.574 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(O)c1ccnc(c1)n3c(c2ccccc2)c(cn3)C(c4ccccc4)OCCN5CCCCC5
SMILES CACTVS 3.385 OC(=O)c1ccnc(c1)n2ncc([CH](OCCN3CCCCC3)c4ccccc4)c2c5ccccc5
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2c(cnn2c3cc(ccn3)C(=O)O)C(c4ccccc4)OCCN5CCCCC5
Canonical SMILES CACTVS 3.385 OC(=O)c1ccnc(c1)n2ncc([C@H](OCCN3CCCCC3)c4ccccc4)c2c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2c(cnn2c3cc(ccn3)C(=O)O)[C@@H](c4ccccc4)OCCN5CCCCC5

IUPAC InChI

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

IUPAC InChI key

HAJRSCRWEDXEKU-MUUNZHRXSA-N
H6A

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-11

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned