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0XZ : Summary
Code 
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0XZ
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One-letter code 
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X
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Molecule name 
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4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
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Systematic names 
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Formula 
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C21 H25 Cl N6 O2
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Formal charge 
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0
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Molecular weight 
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428.915 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1ccc(cc1)C(NC(=O)C4(N)CCN(c2ncnc3c2ccn3)CC4)CCO |
SMILES
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CACTVS |
3.370 |
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[CH](CCO)c4ccc(Cl)cc4 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1C(CCO)NC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl |
Canonical SMILES
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CACTVS |
3.370 |
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[C@@H](CCO)c4ccc(Cl)cc4 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1[C@H](CCO)NC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl |
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IUPAC InChI  | InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1 |
IUPAC InChI key  | JDUBGYFRJFOXQC-KRWDZBQOSA-N |
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wwPDB Information |
Atom count 
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55 (30 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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NON-POLYMER
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2012-09-07
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Last modified at 
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2013-02-22
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Status 
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Released
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Obsoleted 
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Not Assigned
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