Chemical Components in the PDB

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CN8 : Summary

Code

CN8

One-letter code

X

Molecule name

(4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide
OpenEye OEToolkits 1.7.6 (2S,4S)-N-ethyl-4-[[(2S)-2-(methylamino)-3-[1-[2-[(4-sulfanylphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide

Formula

C22 H32 N8 O3 S

Formal charge

0

Molecular weight

488.606 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC)C3NCC(NC(=O)C(NC)Cc1nnn(c1)CCNC(=O)c2ccc(S)cc2)C3
SMILES CACTVS 3.385 CCNC(=O)[CH]1C[CH](CN1)NC(=O)[CH](Cc2cn(CCNC(=O)c3ccc(S)cc3)nn2)NC
SMILES OpenEye OEToolkits 1.7.6 CCNC(=O)C1CC(CN1)NC(=O)C(Cc2cn(nn2)CCNC(=O)c3ccc(cc3)S)NC
Canonical SMILES CACTVS 3.385 CCNC(=O)[C@@H]1C[C@@H](CN1)NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(S)cc3)nn2)NC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCNC(=O)[C@@H]1C[C@@H](CN1)NC(=O)[C@H](Cc2cn(nn2)CCNC(=O)c3ccc(cc3)S)NC

IUPAC InChI

InChI=1S/C22H32N8O3S/c1-3-24-21(32)19-10-15(12-26-19)27-22(33)18(23-2)11-16-13-30(29-28-16)9-8-25-20(31)14-4-6-17(34)7-5-14/h4-7,13,15,18-19,23,26,34H,3,8-12H2,1-2H3,(H,24,32)(H,25,31)(H,27,33)/t15-,18-,19-/m0/s1

IUPAC InChI key

VTNMGGUGQYETGZ-SNRMKQJTSA-N
CN8

wwPDB Information

Atom count

66 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-04

Last modified at

2014-10-03

Status

Released

Obsoleted

Not Assigned