Chemical Components in the PDB

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SRS : Summary

Code

SRS

One-letter code

X

Molecule name

4-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.0(13,18)]NONADECA-12(19),13(18),15,17-TETRAENE-10-CARBAMOYL)PENTA-METHYLSULFONEDIIMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-4-methyl-2-[(S-methylsulfonodiimidoyl)methyl]-N-[(10S)-9-oxo-2,3,4,5,6,7,8,9,10,11-decahydro-1,12-(metheno)-1,8-benzodiazacyclotetradecin-10-yl]pentanamide

Formula

C25 H39 N5 O2 S

Formal charge

0

Molecular weight

473.674 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC3C(=O)NCCCCCCn2c1ccccc1c(c2)C3)C(CS(=N)(=N)C)CC(C)C
SMILES CACTVS 3.341 CC(C)C[CH](C[S](C)(=N)=N)C(=O)N[CH]1Cc2cn(CCCCCCNC1=O)c3ccccc23
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(CS(=N)(=N)C)C(=O)NC1Cc2cn(c3c2cccc3)CCCCCCNC1=O
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](C[S](C)(=N)=N)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@H](CS(=N)(=N)C)C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O

IUPAC InChI

InChI=1S/C25H39N5O2S/c1-18(2)14-20(17-33(3,26)27)24(31)29-22-15-19-16-30(23-11-7-6-10-21(19)23)13-9-5-4-8-12-28-25(22)32/h6-7,10-11,16,18,20,22,26-27H,4-5,8-9,12-15,17H2,1-3H3,(H,28,32)(H,29,31)/t20-,22+/m1/s1

IUPAC InChI key

MQEMTMGYPYUQLH-IRLDBZIGSA-N
SRS

wwPDB Information

Atom count

72 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned