Chemical Components in the PDB

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9T6 : Summary

Code

9T6

One-letter code

X

Molecule name

4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[[(1~{S},3~{R})-5-oxidanyl-2-adamantyl]amino]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide

Formula

C18 H22 N4 O2

Formal charge

0

Molecular weight

326.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1cnc2[nH]ccc2c1N[CH]3[CH]4CC5C[CH]3CC(O)(C5)C4
SMILES OpenEye OEToolkits 2.0.6 c1c[nH]c2c1c(c(cn2)C(=O)N)NC3C4CC5CC3CC(C5)(C4)O
Canonical SMILES CACTVS 3.385 NC(=O)c1cnc2[nH]ccc2c1N[C@@H]3[C@@H]4CC5C[C@H]3CC(O)(C5)C4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c[nH]c2c1c(c(cn2)C(=O)N)NC3[C@@H]4CC5C[C@H]3CC(C4)(C5)O

IUPAC InChI

InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9-,10-,11+,14-,18-

IUPAC InChI key

DREIJXJRTLTGJC-ZKVNVPQCSA-N
9T6

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-25

Last modified at

2018-08-10

Status

Released

Obsoleted

Not Assigned