Chemical Components in the PDB

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9VL : Summary

Code

9VL

One-letter code

X

Molecule name

(2S)-2-azanyl-6-[(2-bromophenyl)methoxycarbonylamino]hexanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-6-[(2-bromophenyl)methoxycarbonylamino]hexanoic acid

Formula

C14 H19 Br N2 O4

Formal charge

0

Molecular weight

359.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CCCCNC(=O)OCc1ccccc1Br)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)COC(=O)NCCCCC(C(=O)O)N)Br
Canonical SMILES CACTVS 3.385 N[C@@H](CCCCNC(=O)OCc1ccccc1Br)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)COC(=O)NCCCC[C@@H](C(=O)O)N)Br

IUPAC InChI

InChI=1S/C14H19BrN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-8-4-3-7-12(16)13(18)19/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,20)(H,18,19)/t12-/m0/s1

IUPAC InChI key

YGZWYMNBUCDJRQ-LBPRGKRZSA-N
9VL

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-16

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned