Chemical Components in the PDB

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SDJ : Summary

Code

SDJ

One-letter code

X

Molecule name

(2S)-3-(1H-imidazol-5-yl)-2-({[(3S,4aR,8aS)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-(1H-imidazol-5-yl)-2-({[(3S,4aR,8aS)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal
OpenEye OEToolkits 1.9.2 (2S)-2-[[(3S,4aR,8aS)-2-(3-phenylazanylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal

Formula

C25 H35 N5 O2

Formal charge

0

Molecular weight

437.578 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N3C(CNC(C=O)Cc1ncnc1)CC2CCCCC2C3)CCNc4ccccc4
SMILES CACTVS 3.385 O=C[CH](Cc1[nH]cnc1)NC[CH]2C[CH]3CCCC[CH]3CN2C(=O)CCNc4ccccc4
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)NCCC(=O)N2CC3CCCCC3CC2CNC(Cc4cnc[nH]4)C=O
Canonical SMILES CACTVS 3.385 O=C[C@H](Cc1[nH]cnc1)NC[C@@H]2C[C@H]3CCCC[C@@H]3CN2C(=O)CCNc4ccccc4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)NCCC(=O)N2C[C@H]3CCCC[C@@H]3C[C@H]2CN[C@@H](Cc4cnc[nH]4)C=O

IUPAC InChI

InChI=1S/C25H35N5O2/c31-17-23(13-22-14-26-18-29-22)28-15-24-12-19-6-4-5-7-20(19)16-30(24)25(32)10-11-27-21-8-2-1-3-9-21/h1-3,8-9,14,17-20,23-24,27-28H,4-7,10-13,15-16H2,(H,26,29)/t19-,20-,23+,24+/m1/s1

IUPAC InChI key

HCMRRQNNHUOUJM-CHOVIJNXSA-N
SDJ

wwPDB Information

Atom count

67 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-03

Last modified at

2016-06-17

Status

Released

Obsoleted

Not Assigned