Chemical Components in the PDB

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DRO : Summary

Code

DRO

One-letter code

X

Molecule name

1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 1.6.1 1-[2-[[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenyl-pyrazole-3-carboxamide

Formula

C34 H30 Cl N5 O2

Formal charge

0

Molecular weight

576.087 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccccc1n2nc(c(Cl)c2C)C(=O)N(c3ccccc3)c4ccccc4)N6C(CN)Cc5ccccc5C6
SMILES CACTVS 3.352 Cc1n(nc(c1Cl)C(=O)N(c2ccccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6ccccc6C[CH]5CN
SMILES OpenEye OEToolkits 1.6.1 Cc1c(c(nn1c2ccccc2C(=O)N3Cc4ccccc4CC3CN)C(=O)N(c5ccccc5)c6ccccc6)Cl
Canonical SMILES CACTVS 3.352 Cc1n(nc(c1Cl)C(=O)N(c2ccccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6ccccc6C[C@H]5CN
Canonical SMILES OpenEye OEToolkits 1.6.1 Cc1c(c(nn1c2ccccc2C(=O)N3Cc4ccccc4C[C@H]3CN)C(=O)N(c5ccccc5)c6ccccc6)Cl

IUPAC InChI

InChI=1S/C34H30ClN5O2/c1-23-31(35)32(34(42)39(26-14-4-2-5-15-26)27-16-6-3-7-17-27)37-40(23)30-19-11-10-18-29(30)33(41)38-22-25-13-9-8-12-24(25)20-28(38)21-36/h2-19,28H,20-22,36H2,1H3/t28-/m0/s1

IUPAC InChI key

MLZCQGFPFQDFLC-NDEPHWFRSA-N
DRO

wwPDB Information

Atom count

72 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned