Chemical Components in the PDB

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3BL : Summary

Code

3BL

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C29 H34 N4 O2

Formal charge

0

Molecular weight

470.606 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4C3)Cc5cncn5
SMILES CACTVS 3.385 O=C[CH](Cc1[nH]cnc1)NC[CH]2C[CH]3CCCC[CH]3CN2C(=O)c4ccc(cc4)c5ccccc5
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2ccc(cc2)C(=O)N3CC4CCCCC4CC3CNC(Cc5cnc[nH]5)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)c4ccc(cc4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2ccc(cc2)C(=O)N3C[C@H]4CCCC[C@@H]4C[C@H]3CN[C@@H](Cc5cnc[nH]5)C=O

IUPAC InChI

InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27+,28+/m1/s1

IUPAC InChI key

VZCULZJNALRGNB-CZJMETBBSA-N
3BL

wwPDB Information

Atom count

69 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-18

Last modified at

2015-02-13

Status

Released

Obsoleted

Not Assigned