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KHQ : Summary
Code ![](/pdbe/static/images/help.png)
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KHQ
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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-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one
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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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C28 H31 F3 N8 O
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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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552.594 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](N1CCN(CC1)C(=O)CC(F)(F)F)c2ccnc(Nc3[nH]c4ccc(cc4n3)c5cnn(CC6CC6)c5)c2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(c1ccnc(c1)Nc2[nH]c3ccc(cc3n2)c4cnn(c4)CC5CC5)N6CCN(CC6)C(=O)CC(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c2ccnc(Nc3[nH]c4ccc(cc4n3)c5cnn(CC6CC6)c5)c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@H](c1ccnc(c1)Nc2[nH]c3ccc(cc3n2)c4cnn(c4)CC5CC5)N6CCN(CC6)C(=O)CC(F)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H31F3N8O/c1-18(37-8-10-38(11-9-37)26(40)14-28(29,30)31)20-6-7-32-25(13-20)36-27-34-23-5-4-21(12-24(23)35-27)22-15-33-39(17-22)16-19-2-3-19/h4-7,12-13,15,17-19H,2-3,8-11,14,16H2,1H3,(H2,32,34,35,36)/t18-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WEFRCKPVMWDRAK-GOSISDBHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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71 (40 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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HETAIN
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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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2019-05-22
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Last modified at ![](/pdbe/static/images/help.png)
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2019-12-27
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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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