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DRO : Summary
Code ![](/pdbe/static/images/help.png)
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DRO
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C34 H30 Cl N5 O2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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576.087 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(c1ccccc1n2nc(c(Cl)c2C)C(=O)N(c3ccccc3)c4ccccc4)N6C(CN)Cc5ccccc5C6 |
SMILES
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CACTVS |
3.352 |
Cc1n(nc(c1Cl)C(=O)N(c2ccccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6ccccc6C[CH]5CN |
SMILES
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OpenEye OEToolkits |
1.6.1 |
Cc1c(c(nn1c2ccccc2C(=O)N3Cc4ccccc4CC3CN)C(=O)N(c5ccccc5)c6ccccc6)Cl |
Canonical SMILES
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CACTVS |
3.352 |
Cc1n(nc(c1Cl)C(=O)N(c2ccccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6ccccc6C[C@H]5CN |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
Cc1c(c(nn1c2ccccc2C(=O)N3Cc4ccccc4C[C@H]3CN)C(=O)N(c5ccccc5)c6ccccc6)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | MLZCQGFPFQDFLC-NDEPHWFRSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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72 (42 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2008-11-13
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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