Chemical Components in the PDB

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9EY : Summary

Code

9EY

One-letter code

X

Molecule name

methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
OpenEye OEToolkits 2.0.6 methyl ~{N}-[(14~{S})-14-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxidanylidene-8,16,18-triazatricyclo[13.2.1.0^{2,7}]octadeca-1(17),2,4,6,15(18)-pentaen-5-yl]carbamate

Formula

C27 H26 Cl N9 O4

Formal charge

0

Molecular weight

576.006 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)=O)c4cc(Cl)ccc4n5nnnc5
SMILES CACTVS 3.385 COC(=O)Nc1ccc2c(NC(=O)CCCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1
SMILES OpenEye OEToolkits 2.0.6 COC(=O)Nc1ccc-2c(c1)NC(=O)CCCCC(c3[nH]cc2n3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl
Canonical SMILES CACTVS 3.385 COC(=O)Nc1ccc2c(NC(=O)CCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 COC(=O)Nc1ccc-2c(c1)NC(=O)CCCC[C@@H](c3[nH]cc2n3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl

IUPAC InChI

InChI=1S/C27H26ClN9O4/c1-41-27(40)31-18-8-9-19-21(13-18)33-24(38)5-3-2-4-20(26-29-14-22(19)34-26)32-25(39)11-6-16-12-17(28)7-10-23(16)37-15-30-35-36-37/h6-15,20H,2-5H2,1H3,(H,29,34)(H,31,40)(H,32,39)(H,33,38)/b11-6+/t20-/m0/s1

IUPAC InChI key

RUNFYOCZSWNWFH-OJWOGGGRSA-N
9EY

wwPDB Information

Atom count

67 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-04

Last modified at

2017-07-07

Status

Released

Obsoleted

Not Assigned