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9U9 : Summary

Code

9U9

One-letter code

X

Molecule name

N6-({[(1R,8S,9s)-bicyclo[6.1.0]non-4-yn-9-yl]methoxy}carbonyl)-L-lysine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~6~-({[(1R,8S,9s)-bicyclo[6.1.0]non-4-yn-9-yl]methoxy}carbonyl)-L-lysine
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-6-[[(1~{S},8~{R})-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]hexanoic acid

Formula

C17 H26 N2 O4

Formal charge

0

Molecular weight

322.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C2CCC#CCCC12)COC(NCCCCC(C(O)=O)N)=O
SMILES CACTVS 3.385 N[CH](CCCCNC(=O)OCC1[CH]2CCC#CCC[CH]12)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C1CC2C(C2COC(=O)NCCCCC(C(=O)O)N)CCC#C1
Canonical SMILES CACTVS 3.385 N[C@@H](CCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1C[C@@H]2[C@@H](C2COC(=O)NCCCC[C@@H](C(=O)O)N)CCC#C1

IUPAC InChI

InChI=1S/C17H26N2O4/c18-15(16(20)21)9-5-6-10-19-17(22)23-11-14-12-7-3-1-2-4-8-13(12)14/h12-15H,3-11,18H2,(H,19,22)(H,20,21)/t12-,13+,14-,15-/m0/s1

IUPAC InChI key

QLDVOCPEKYLEOT-XGUBFFRZSA-N
9U9

wwPDB Information

Atom count

49 (23 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-01

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned