Chemical Components in the PDB

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696 : Summary

Code

696

One-letter code

X

Molecule name

3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL-2-OLATE

Synonyms

CRA_8696

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{5-[amino(iminio)methyl]-1H-indol-2-yl}biphenyl-2-olate
OpenEye OEToolkits 1.5.0 2-[5-(amino-azaniumylidene-methyl)-1H-indol-2-yl]-6-phenyl-phenolate

Formula

C21 H17 N3 O

Formal charge

0

Molecular weight

327.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]c4c(c1ccccc1)cccc4c3cc2cc(ccc2n3)\C(=[NH2+])N
SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(c3[O-])c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2cccc(c2[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N
Canonical SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(c3[O-])c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2cccc(c2[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N

IUPAC InChI

InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)

IUPAC InChI key

GAVRMVQHHVMXFD-UHFFFAOYSA-N
696

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

2003-03-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned