Chemical Components in the PDB

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DKV : Summary

Code

DKV

One-letter code

X

Molecule name

2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
OpenEye OEToolkits 2.0.6 2-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]methoxy-(2-chlorophenyl)methyl]-1~{H}-pyrrolo[3,2-b]pyridine-7-carboxylic acid

Formula

C22 H21 Cl F2 N2 O3

Formal charge

0

Molecular weight

434.864 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(nc1c(C(=O)O)ccnc1c2)C(c3ccccc3Cl)OCC4CCC(F)(CC4)F
SMILES CACTVS 3.385 OC(=O)c1ccnc2cc([nH]c12)[CH](OCC3CCC(F)(F)CC3)c4ccccc4Cl
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C(c2cc3c([nH]2)c(ccn3)C(=O)O)OCC4CCC(CC4)(F)F)Cl
Canonical SMILES CACTVS 3.385 OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCC3CCC(F)(F)CC3)c4ccccc4Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)[C@@H](c2cc3c([nH]2)c(ccn3)C(=O)O)OCC4CCC(CC4)(F)F)Cl

IUPAC InChI

InChI=1S/C22H21ClF2N2O3/c23-16-4-2-1-3-14(16)20(30-12-13-5-8-22(24,25)9-6-13)18-11-17-19(27-18)15(21(28)29)7-10-26-17/h1-4,7,10-11,13,20,27H,5-6,8-9,12H2,(H,28,29)/t20-/m0/s1

IUPAC InChI key

OZTBUBVWGCXOMR-FQEVSTJZSA-N
DKV

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-30

Last modified at

2018-03-23

Status

Released

Obsoleted

Not Assigned