Chemical Components in the PDB

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DE7 : Summary

Code

DE7

One-letter code

X

Molecule name

(2-nitro-4-{[(3S)-piperidin-3-yl]amino}phenyl)methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2-nitro-4-{[(3S)-piperidin-3-yl]amino}phenyl)methanol
OpenEye OEToolkits 2.0.7 [2-nitro-4-[[(3~{S})-piperidin-3-yl]amino]phenyl]methanol

Formula

C12 H17 N3 O3

Formal charge

0

Molecular weight

251.282 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1cc(NC2CCCNC2)ccc1CO
SMILES CACTVS 3.385 OCc1ccc(N[CH]2CCCNC2)cc1[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1NC2CCCNC2)[N+](=O)[O-])CO
Canonical SMILES CACTVS 3.385 OCc1ccc(N[C@H]2CCCNC2)cc1[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1N[C@H]2CCCNC2)[N+](=O)[O-])CO

IUPAC InChI

InChI=1S/C12H17N3O3/c16-8-9-3-4-10(6-12(9)15(17)18)14-11-2-1-5-13-7-11/h3-4,6,11,13-14,16H,1-2,5,7-8H2/t11-/m0/s1

IUPAC InChI key

UMHUFFXXYSYMND-NSHDSACASA-N
DE7

wwPDB Information

Atom count

35 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-24

Last modified at

2021-03-30

Status

Released

Obsoleted

Not Assigned