Chemical Components in the PDB

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C5B : Summary

Code

C5B

One-letter code

X

Molecule name

(1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID

Synonyms

1S,3R-ACPD

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,3R)-1-aminocyclopentane-1,3-dicarboxylic acid
OpenEye OEToolkits 1.5.0 (1S,3R)-1-aminocyclopentane-1,3-dicarboxylic acid

Formula

C7 H11 N O4

Formal charge

0

Molecular weight

173.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1(N)CC(C(=O)O)CC1
SMILES CACTVS 3.341 N[C]1(CC[CH](C1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1CC(CC1C(=O)O)(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@]1(CC[C@H](C1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1C[C@](C[C@@H]1C(=O)O)(C(=O)O)N

IUPAC InChI

InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7+/m1/s1

IUPAC InChI key

YFYNOWXBIBKGHB-FBCQKBJTSA-N
C5B

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-12-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned