Chemical Components in the PDB

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029 : Summary

Code

029

One-letter code

X

Molecule name

cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid
OpenEye OEToolkits 1.7.0 4-(carbamimidamidomethyl)cyclohexane-1-carboxylic acid

Formula

C9 H17 N3 O2

Formal charge

0

Molecular weight

199.25 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1CCC(CNC(=[N@H])N)CC1
SMILES CACTVS 3.370 NC(=N)NC[CH]1CC[CH](CC1)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 C1CC(CCC1CNC(=N)N)C(=O)O
Canonical SMILES CACTVS 3.370 NC(=N)NC[C@@H]1CC[C@@H](CC1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C(\N)/NCC1CCC(CC1)C(=O)O

IUPAC InChI

InChI=1S/C9H17N3O2/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14/h6-7H,1-5H2,(H,13,14)(H4,10,11,12)/t6-,7+

IUPAC InChI key

JBRMEFWJFBHUKG-KNVOCYPGSA-N

Is part of

GAH
029

wwPDB Information

Atom count

31 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-25

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned