Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

6KP : Summary

Code

6KP

One-letter code

X

Molecule name

7-fluoro-4-(5-methyl-3H-imidazo[4,5-b]pyridin-6-yl)-2,4-dihydropyrazolo[4,3-b]indole

Systematic names

ProgramVersionName
ACDLabs 12.01 7-fluoro-4-(5-methyl-3H-imidazo[4,5-b]pyridin-6-yl)-2,4-dihydropyrazolo[4,3-b]indole
OpenEye OEToolkits 2.0.4 7-fluoranyl-4-(5-methyl-3~{H}-imidazo[4,5-b]pyridin-6-yl)-2~{H}-pyrazolo[4,3-b]indole

Formula

C16 H11 F N6

Formal charge

0

Molecular weight

306.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(C)c(cc2c1ncn2)n4c3c(nnc3)c5cc(F)ccc45
SMILES CACTVS 3.385 Cc1nc2[nH]cnc2cc1n3c4c[nH]nc4c5cc(F)ccc35
SMILES OpenEye OEToolkits 2.0.4 Cc1c(cc2c(n1)[nH]cn2)n3c4ccc(cc4c5c3c[nH]n5)F
Canonical SMILES CACTVS 3.385 Cc1nc2[nH]cnc2cc1n3c4c[nH]nc4c5cc(F)ccc35
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1c(cc2c(n1)[nH]cn2)n3c4ccc(cc4c5c3c[nH]n5)F

IUPAC InChI

InChI=1S/C16H11FN6/c1-8-13(5-11-16(21-8)19-7-18-11)23-12-3-2-9(17)4-10(12)15-14(23)6-20-22-15/h2-7H,1H3,(H,20,22)(H,18,19,21)

IUPAC InChI key

BGVWCIRYUNODHW-UHFFFAOYSA-N
6KP

wwPDB Information

Atom count

34 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-22

Last modified at

2016-05-20

Status

Released

Obsoleted

Not Assigned