Chemical Components in the PDB

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D8P : Summary

Code

D8P

One-letter code

X

Molecule name

[(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
OpenEye OEToolkits 2.0.6 [(2~{S})-1,9-dimethyl-3,4,5,6-tetrahydro-2~{H}-pyrido[2,3-b][1,5]diazocin-2-yl]methanol

Formula

C12 H19 N3 O

Formal charge

0

Molecular weight

221.299 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21CNCCC(N(c1nc(cc2)C)C)CO
SMILES CACTVS 3.385 CN1[CH](CO)CCNCc2ccc(C)nc12
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(n1)N(C(CCNC2)CO)C
Canonical SMILES CACTVS 3.385 CN1[C@H](CO)CCNCc2ccc(C)nc12
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(n1)N([C@@H](CCNC2)CO)C

IUPAC InChI

InChI=1S/C12H19N3O/c1-9-3-4-10-7-13-6-5-11(8-16)15(2)12(10)14-9/h3-4,11,13,16H,5-8H2,1-2H3/t11-/m0/s1

IUPAC InChI key

SQWOYWAMWYZLDY-NSHDSACASA-N
D8P

wwPDB Information

Atom count

35 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-23

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned