Chemical Components in the PDB

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2VE : Summary

Code

2VE

One-letter code

X

Molecule name

(2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
OpenEye OEToolkits 1.7.6 (2R)-6-bromanyl-9-[2-(2-hydroxy-2-oxoethylamino)-2-oxidanylidene-ethyl]-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid

Formula

C17 H17 Br N2 O5

Formal charge

0

Molecular weight

409.231 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CNC(=O)Cn1c3c(c2c1CC(C(=O)O)CC2)cc(Br)cc3
SMILES CACTVS 3.385 OC(=O)CNC(=O)Cn1c2C[CH](CCc2c3cc(Br)ccc13)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Br)c3c(n2CC(=O)NCC(=O)O)CC(CC3)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CNC(=O)Cn1c2C[C@@H](CCc2c3cc(Br)ccc13)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Br)c3c(n2CC(=O)NCC(=O)O)C[C@@H](CC3)C(=O)O

IUPAC InChI

InChI=1S/C17H17BrN2O5/c18-10-2-4-13-12(6-10)11-3-1-9(17(24)25)5-14(11)20(13)8-15(21)19-7-16(22)23/h2,4,6,9H,1,3,5,7-8H2,(H,19,21)(H,22,23)(H,24,25)/t9-/m1/s1

IUPAC InChI key

IJOMTOSTTHHIJE-SECBINFHSA-N
2VE

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-24

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned