Chemical Components in the PDB

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OZL : Summary

Code

OZL

One-letter code

X

Molecule name

(8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

Formula

C25 H40 N6 O4 S2

Formal charge

0

Molecular weight

552.753 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)NC(=O)N[CH](C(=O)N1CC2(C[CH]1C(=O)N[CH](C[CH]3CCNC3=O)C#N)SCCS2)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)C(C(=O)N1CC2(CC1C(=O)NC(CC3CCNC3=O)C#N)SCCS2)NC(=O)NC(C)(C)C
Canonical SMILES CACTVS 3.385 CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)SCCS2)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)[C@@H](C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)SCCS2)NC(=O)NC(C)(C)C

IUPAC InChI

InChI=1S/C25H40N6O4S2/c1-23(2,3)18(29-22(35)30-24(4,5)6)21(34)31-14-25(36-9-10-37-25)12-17(31)20(33)28-16(13-26)11-15-7-8-27-19(15)32/h15-18H,7-12,14H2,1-6H3,(H,27,32)(H,28,33)(H2,29,30,35)/t15-,16-,17-,18+/m0/s1

IUPAC InChI key

BLRKRWSWARPDLL-XLAORIBOSA-N
OZL

wwPDB Information

Atom count

77 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-28

Last modified at

2023-10-13

Status

Released

Obsoleted

Not Assigned