Chemical Components in the PDB

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2KC : Summary

Code

2KC

One-letter code

X

Molecule name

3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol
OpenEye OEToolkits 1.7.6 3-[[5-[(4-azanyl-4-methyl-piperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromanyl-phenol

Formula

C19 H23 Br N6 O

Formal charge

0

Molecular weight

431.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1cc(cc(O)c1)Nc2ncnn3ccc(c23)CN4CCC(N)(C)CC4
SMILES CACTVS 3.385 CC1(N)CCN(CC1)Cc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23
SMILES OpenEye OEToolkits 1.7.6 CC1(CCN(CC1)Cc2ccn3c2c(ncn3)Nc4cc(cc(c4)Br)O)N
Canonical SMILES CACTVS 3.385 CC1(N)CCN(CC1)Cc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(CCN(CC1)Cc2ccn3c2c(ncn3)Nc4cc(cc(c4)Br)O)N

IUPAC InChI

InChI=1S/C19H23BrN6O/c1-19(21)3-6-25(7-4-19)11-13-2-5-26-17(13)18(22-12-23-26)24-15-8-14(20)9-16(27)10-15/h2,5,8-10,12,27H,3-4,6-7,11,21H2,1H3,(H,22,23,24)

IUPAC InChI key

DBMRETDBROLHGL-UHFFFAOYSA-N
2KC

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-18

Last modified at

2014-01-31

Status

Released

Obsoleted

Not Assigned