Chemical Components in the PDB

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A1AOA : Summary

Code

A1AOA

One-letter code

X

Molecule name

7-[(1S)-1-{[(5R,8S)-10-acetyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 7-[(1S)-1-{[(5R,8S)-10-acetyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
OpenEye OEToolkits 2.0.7 1-[(1~{S},9~{R})-3-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-4,6,12-triazatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-trien-12-yl]ethanone

Formula

C24 H30 N4 O3 S

Formal charge

0

Molecular weight

454.585 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(=O)N1C2CCC1Cc1ncnc(NC(c3ccc4CCCS(=O)(=O)c4c3)C(C)C)c21
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2C[CH]3CC[CH](N3C(C)=O)c12)c4ccc5CCC[S](=O)(=O)c5c4
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(ncn3)CC5CCC4N5C(=O)C
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2C[C@H]3CC[C@H](N3C(C)=O)c12)c4ccc5CCC[S](=O)(=O)c5c4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(ncn3)C[C@H]5CC[C@@H]4N5C(=O)C

IUPAC InChI

InChI=1S/C24H30N4O3S/c1-14(2)23(17-7-6-16-5-4-10-32(30,31)21(16)11-17)27-24-22-19(25-13-26-24)12-18-8-9-20(22)28(18)15(3)29/h6-7,11,13-14,18,20,23H,4-5,8-10,12H2,1-3H3,(H,25,26,27)/t18-,20+,23-/m0/s1

IUPAC InChI key

YQVZACVGLGJOQE-NOXFTYBFSA-N
A1AOA

wwPDB Information

Atom count

62 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-18

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned