Chemical Components in the PDB

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3A7 : Summary

Code

3A7

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C23 H29 Br N4 O2

Formal charge

0

Molecular weight

473.406 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(cc1)C(=O)N3C(CC2C(CCCC2)C3)CNC(C=O)Cc4cncn4
SMILES CACTVS 3.385 Brc1ccc(cc1)C(=O)N2C[CH]3CCCC[CH]3C[CH]2CN[CH](Cc4[nH]cnc4)C=O
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C(=O)N2CC3CCCCC3CC2CNC(Cc4cnc[nH]4)C=O)Br
Canonical SMILES CACTVS 3.385 Brc1ccc(cc1)C(=O)N2C[C@H]3CCCC[C@@H]3C[C@H]2CN[C@@H](Cc4[nH]cnc4)C=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C(=O)N2C[C@H]3CCCC[C@@H]3C[C@H]2CN[C@@H](Cc4cnc[nH]4)C=O)Br

IUPAC InChI

InChI=1S/C23H29BrN4O2/c24-19-7-5-16(6-8-19)23(30)28-13-18-4-2-1-3-17(18)9-22(28)12-26-21(14-29)10-20-11-25-15-27-20/h5-8,11,14-15,17-18,21-22,26H,1-4,9-10,12-13H2,(H,25,27)/t17-,18-,21+,22+/m1/s1

IUPAC InChI key

SKLHMRHVVDDIOX-UBBRYJJRSA-N
3A7

wwPDB Information

Atom count

59 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-15

Last modified at

2015-02-13

Status

Released

Obsoleted

Not Assigned