Chemical Components in the PDB

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2X6 : Summary

Code

2X6

One-letter code

X

Molecule name

7-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)pyrido[4,3-d]pyrimidin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 7-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)pyrido[4,3-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.7.6 7-[[(1R,2S)-2-azanylcyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one

Formula

C21 H23 N7 O

Formal charge

0

Molecular weight

389.454 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2c(N=CN1)cc(nc2Nc4cccc3ccnc34)NC5CCCCC5N
SMILES CACTVS 3.385 N[CH]1CCCC[CH]1Nc2cc3N=CNC(=O)c3c(Nc4cccc5cc[nH]c45)n2
SMILES OpenEye OEToolkits 1.7.6 c1cc2cc[nH]c2c(c1)Nc3c4c(cc(n3)NC5CCCCC5N)N=CNC4=O
Canonical SMILES CACTVS 3.385 N[C@H]1CCCC[C@H]1Nc2cc3N=CNC(=O)c3c(Nc4cccc5cc[nH]c45)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2cc[nH]c2c(c1)Nc3c4c(cc(n3)N[C@@H]5CCCC[C@@H]5N)N=CNC4=O

IUPAC InChI

InChI=1S/C21H23N7O/c22-13-5-1-2-6-14(13)26-17-10-16-18(21(29)25-11-24-16)20(28-17)27-15-7-3-4-12-8-9-23-19(12)15/h3-4,7-11,13-14,23H,1-2,5-6,22H2,(H,24,25,29)(H2,26,27,28)/t13-,14+/m0/s1

IUPAC InChI key

JZLUCFJMWJDRIK-UONOGXRCSA-N
2X6

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-02

Last modified at

2014-04-18

Status

Released

Obsoleted

Not Assigned