Chemical Components in the PDB

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00P : Summary

Code

00P

One-letter code

X

Molecule name

(5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
OpenEye OEToolkits 1.7.0 (5S)-N-[(4-azanylcyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide

Formula

C22 H29 N5 O5 S

Formal charge

0

Molecular weight

475.561 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccccc1)CCN2C(=O)N3N(C2=O)C(C=CC3)C(=O)NCC4CCC(N)CC4
SMILES CACTVS 3.370 N[CH]1CC[CH](CC1)CNC(=O)[CH]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccccc4)C3=O
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)S(=O)(=O)CCN2C(=O)N3CC=CC(N3C2=O)C(=O)NCC4CCC(CC4)N
Canonical SMILES CACTVS 3.370 N[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccccc4)C3=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2=O)C(=O)NCC4CCC(CC4)N

IUPAC InChI

InChI=1S/C22H29N5O5S/c23-17-10-8-16(9-11-17)15-24-20(28)19-7-4-12-26-21(29)25(22(30)27(19)26)13-14-33(31,32)18-5-2-1-3-6-18/h1-7,16-17,19H,8-15,23H2,(H,24,28)/t16-,17-,19-/m0/s1

IUPAC InChI key

PTMIAKQUJFKTNB-LNLFQRSKSA-N
00P

wwPDB Information

Atom count

62 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-28

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned