Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

H67 : Summary

Code

H67

One-letter code

X

Molecule name

2-[5-([1,1'-biphenyl]-3-yl)-4-{(1S)-1-[2-(piperidin-1-yl)ethoxy]ethyl}-1H-pyrazol-1-yl]pyridine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[5-([1,1'-biphenyl]-3-yl)-4-{(1S)-1-[2-(piperidin-1-yl)ethoxy]ethyl}-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
OpenEye OEToolkits 2.0.6 2-[5-(3-phenylphenyl)-4-[(1~{S})-1-(2-piperidin-1-ylethoxy)ethyl]pyrazol-1-yl]pyridine-4-carboxylic acid

Formula

C30 H32 N4 O3

Formal charge

0

Molecular weight

496.6 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4c(c(c2cc(c1ccccc1)ccc2)n(c3cc(C(=O)O)ccn3)n4)C(C)OCCN5CCCCC5
SMILES CACTVS 3.385 C[CH](OCCN1CCCCC1)c2cnn(c3cc(ccn3)C(O)=O)c2c4cccc(c4)c5ccccc5
SMILES OpenEye OEToolkits 2.0.6 CC(c1cnn(c1c2cccc(c2)c3ccccc3)c4cc(ccn4)C(=O)O)OCCN5CCCCC5
Canonical SMILES CACTVS 3.385 C[C@H](OCCN1CCCCC1)c2cnn(c3cc(ccn3)C(O)=O)c2c4cccc(c4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1cnn(c1c2cccc(c2)c3ccccc3)c4cc(ccn4)C(=O)O)OCCN5CCCCC5

IUPAC InChI

InChI=1S/C30H32N4O3/c1-22(37-18-17-33-15-6-3-7-16-33)27-21-32-34(28-20-26(30(35)36)13-14-31-28)29(27)25-12-8-11-24(19-25)23-9-4-2-5-10-23/h2,4-5,8-14,19-22H,3,6-7,15-18H2,1H3,(H,35,36)/t22-/m0/s1

IUPAC InChI key

LYCMOOQJGJJWEY-QFIPXVFZSA-N
H67

wwPDB Information

Atom count

69 (37 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