Chemical Components in the PDB

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57L : Summary

Code

57L

One-letter code

X

Molecule name

2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
OpenEye OEToolkits 1.9.2 2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

Formula

C24 H34 N4 O3

Formal charge

0

Molecular weight

426.552 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCC2(CC1)C(C)N(CC2)C(=O)OCC(C)(C)C)C(c3cc(c4c(c3)cnn4)C)=O
SMILES CACTVS 3.385 C[CH]1N(CCC12CCN(CC2)C(=O)c3cc(C)c4[nH]ncc4c3)C(=O)OCC(C)(C)C
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CCN(C4C)C(=O)OCC(C)(C)C
Canonical SMILES CACTVS 3.385 C[C@@H]1N(CCC12CCN(CC2)C(=O)c3cc(C)c4[nH]ncc4c3)C(=O)OCC(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CCN([C@H]4C)C(=O)OCC(C)(C)C

IUPAC InChI

InChI=1S/C24H34N4O3/c1-16-12-18(13-19-14-25-26-20(16)19)21(29)27-9-6-24(7-10-27)8-11-28(17(24)2)22(30)31-15-23(3,4)5/h12-14,17H,6-11,15H2,1-5H3,(H,25,26)/t17-/m0/s1

IUPAC InChI key

ZOGULHIZBGRKQX-KRWDZBQOSA-N
57L

wwPDB Information

Atom count

65 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-07

Last modified at

2015-10-09

Status

Released

Obsoleted

Not Assigned