Chemical Components in the PDB

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H9S : Summary

Code

H9S

One-letter code

X

Molecule name

(2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide
OpenEye OEToolkits 2.0.6 (~{E})-~{N}-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-yl-but-2-enamide

Formula

C32 H47 N5 O4 S

Formal charge

0

Molecular weight

597.812 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C)(C)c1ccc2c(c1)sc(n2)CC(C(=O)NC(CNC(=O)[C@H]=CCN3CCOCC3)C4CCCCC4)NC(CC)=O
SMILES CACTVS 3.385 CCC(=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[CH](CNC(=O)C=CCN3CCOCC3)C4CCCCC4
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(=O)C=CCN3CCOCC3)C4CCCCC4
Canonical SMILES CACTVS 3.385 CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)/C=C/CN3CCOCC3)C4CCCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](CNC(=O)/C=C/CN3CCOCC3)C4CCCCC4

IUPAC InChI

InChI=1S/C32H47N5O4S/c1-4-29(38)34-26(20-31-35-25-13-12-24(22(2)3)19-28(25)42-31)32(40)36-27(23-9-6-5-7-10-23)21-33-30(39)11-8-14-37-15-17-41-18-16-37/h8,11-13,19,22-23,26-27H,4-7,9-10,14-18,20-21H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)/b11-8+/t26-,27+/m0/s1

IUPAC InChI key

UJFGLWDCOSKDAK-LXTBRXRSSA-N
H9S

wwPDB Information

Atom count

89 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-18

Last modified at

2021-05-28

Status

Released

Obsoleted

Not Assigned