Chemical Components in the PDB

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P57 : Summary

Code

P57

One-letter code

X

Molecule name

3-[(1H-imidazol-1-yl)methyl]-2-phenyl-1H-indole

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(1H-imidazol-1-yl)methyl]-2-phenyl-1H-indole
OpenEye OEToolkits 2.0.7 3-(imidazol-1-ylmethyl)-2-phenyl-1~{H}-indole

Formula

C18 H15 N3

Formal charge

0

Molecular weight

273.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cccc3c1c(Cn2cncc2)c(n3)c4ccccc4
SMILES CACTVS 3.385 C(n1ccnc1)c2c([nH]c3ccccc23)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2c(c3ccccc3[nH]2)Cn4ccnc4
Canonical SMILES CACTVS 3.385 C(n1ccnc1)c2c([nH]c3ccccc23)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2c(c3ccccc3[nH]2)Cn4ccnc4

IUPAC InChI

InChI=1S/C18H15N3/c1-2-6-14(7-3-1)18-16(12-21-11-10-19-13-21)15-8-4-5-9-17(15)20-18/h1-11,13,20H,12H2

IUPAC InChI key

RFRCCSUYEPHDFA-UHFFFAOYSA-N
P57

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-31

Last modified at

2019-12-20

Status

Released

Obsoleted

Not Assigned