Chemical Components in the PDB

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A58 : Summary

Code

A58

One-letter code

X

Molecule name

4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(6-{[(cis-4-methylcyclohexyl)amino]methyl}-1,4-dihydroindeno[1,2-c]pyrazol-3-yl)benzoic acid
OpenEye OEToolkits 1.5.0 4-[6-[[(4-methylcyclohexyl)amino]methyl]-1,4-dihydroindeno[2,3-d]pyrazol-3-yl]benzoic acid

Formula

C25 H27 N3 O2

Formal charge

0

Molecular weight

401.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c5ccc(c2nnc3c1ccc(cc1Cc23)CNC4CCC(C)CC4)cc5
SMILES CACTVS 3.341 C[CH]1CC[CH](CC1)NCc2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)C(O)=O)c2
SMILES OpenEye OEToolkits 1.5.0 CC1CCC(CC1)NCc2ccc-3c(c2)Cc4c3[nH]nc4c5ccc(cc5)C(=O)O
Canonical SMILES CACTVS 3.341 C[C@@H]1CC[C@@H](CC1)NCc2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)C(O)=O)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1CCC(CC1)NCc2ccc-3c(c2)Cc4c3[nH]nc4c5ccc(cc5)C(=O)O

IUPAC InChI

InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20+

IUPAC InChI key

MEDLHZCDTXWLOC-GSXCWMCISA-N
A58

wwPDB Information

Atom count

57 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned