Chemical Components in the PDB

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Q22 : Summary

Code

Q22

One-letter code

X

Molecule name

(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol
OpenEye OEToolkits 1.7.6 (10aS)-11-[[2,4-bis(azanyl)pteridin-6-yl]methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol

Formula

C21 H19 N7 O

Formal charge

0

Molecular weight

385.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1cc2c(cc1)N(C3C=CCC=C3C=C2)Cc4nc5c(nc4)nc(nc5N)N
SMILES CACTVS 3.370 Nc1nc(N)c2nc(CN3[CH]4C=CCC=C4C=Cc5cc(O)ccc35)cnc2n1
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1O)C=CC3=CCC=CC3N2Cc4cnc5c(n4)c(nc(n5)N)N
Canonical SMILES CACTVS 3.370 Nc1nc(N)c2nc(CN3[C@H]4C=CCC=C4C=Cc5cc(O)ccc35)cnc2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1O)C=CC3=CCC=C[C@@H]3N2Cc4cnc5c(n4)c(nc(n5)N)N

IUPAC InChI

InChI=1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1

IUPAC InChI key

PCBWLKUEKANDCL-INIZCTEOSA-N
Q22

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-09

Last modified at

2013-06-06

Status

Released

Obsoleted

Not Assigned