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D92 : Summary

Code

D92

One-letter code

X

Molecule name

N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1R,2S)-2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}cyclohexyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
OpenEye OEToolkits 1.5.0 (5R)-N-[(1R,2S)-2-[(5-chloro-1H-indol-2-yl)carbonylamino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

Formula

C23 H26 Cl N5 O2 S

Formal charge

0

Molecular weight

472.003 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc2cc(nc2cc1)C(=O)NC5CCCCC5NC(=O)c3nc4c(s3)CN(CC4)C
SMILES CACTVS 3.341 CN1CCc2nc(sc2C1)C(=O)N[CH]3CCCC[CH]3NC(=O)c4[nH]c5ccc(Cl)cc5c4
SMILES OpenEye OEToolkits 1.5.0 CN1CCc2c(sc(n2)C(=O)NC3CCCCC3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1
Canonical SMILES CACTVS 3.341 CN1CCc2nc(sc2C1)C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c4[nH]c5ccc(Cl)cc5c4
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@@]1CCc2c(sc(n2)C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1

IUPAC InChI

InChI=1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1

IUPAC InChI key

ARPFWVKYXJZULB-DLBZAZTESA-N
D92

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-16

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned