Chemical Components in the PDB

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BC8 : Summary

Code

BC8

One-letter code

X

Molecule name

beta-citryl-L-glutamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]-L-glutamic acid
OpenEye OEToolkits 1.9.2 3-[[(2S)-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-3-oxidanyl-pentanedioic acid

Formula

C11 H15 N O10

Formal charge

0

Molecular weight

321.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)CC(O)(CC(O)=O)C(=O)NC(C(=O)O)CCC(O)=O
SMILES CACTVS 3.385 OC(=O)CC[CH](NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O
Canonical SMILES CACTVS 3.385 OC(=O)CC[C@H](NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C(CC(=O)O)[C@@H](C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O

IUPAC InChI

InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-/m0/s1

IUPAC InChI key

GAQNUGISBQJMKO-YFKPBYRVSA-N
BC8

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-01

Last modified at

2016-05-27

Status

Released

Obsoleted

Not Assigned