Chemical Components in the PDB

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678 : Summary

Code

678

One-letter code

X

Molecule name

(3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-BROMO-4-OXIDOPHENYL)ACETATE

Synonyms

CRA_9678

Systematic names

ProgramVersionName
ACDLabs 10.04 (3-{5-[amino(iminio)methyl]-1H-indol-2-yl}-5-bromo-4-oxidophenyl)acetate
OpenEye OEToolkits 1.5.0 2-[3-[5-(amino-azaniumylidene-methyl)-1H-indol-2-yl]-5-bromo-4-oxido-phenyl]ethanoate

Formula

C17 H13 Br N3 O3

Formal charge

-1

Molecular weight

387.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]C(=O)Cc3cc(c2cc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c(Br)c3
SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cc(CC([O-])=O)cc(Br)c3[O-]
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1C(=[NH2+])N)cc([nH]2)c3cc(cc(c3[O-])Br)CC(=O)[O-]
Canonical SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cc(CC([O-])=O)cc(Br)c3[O-]
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1C(=[NH2+])N)cc([nH]2)c3cc(cc(c3[O-])Br)CC(=O)[O-]

IUPAC InChI

InChI=1S/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)/p-1

IUPAC InChI key

VIZNZQTZRMTYPZ-UHFFFAOYSA-M
678

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned