Chemical Components in the PDB

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AP : Summary

Code

AP

One-letter code

X

Molecule name

N-1-AMINOPYRENE

Systematic names

ProgramVersionName
ACDLabs 10.04 pyren-1-amine
OpenEye OEToolkits 1.5.0 pyren-1-amine

Formula

C16 H11 N

Formal charge

0

Molecular weight

217.265 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c4cc2ccc1ccc(N)c3c1c2c(cc3)c4
SMILES CACTVS 3.341 Nc1ccc2ccc3cccc4ccc1c2c34
SMILES OpenEye OEToolkits 1.5.0 c1cc2ccc3ccc(c4c3c2c(c1)cc4)N
Canonical SMILES CACTVS 3.341 Nc1ccc2ccc3cccc4ccc1c2c34
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2ccc3ccc(c4c3c2c(c1)cc4)N

IUPAC InChI

InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2

IUPAC InChI key

YZVWKHVRBDQPMQ-UHFFFAOYSA-N
AP

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned