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4NJ : Summary
Code ![](/pdbe/static/images/help.png)
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4NJ
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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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(5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-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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C27 H21 Cl3 N2 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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511.827 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 |
12.01 |
C(c1ccc(cc1)Cl)C2(N(C(C(=C2c3cnc4c3ccc(c4)Cl)Cc5ccc(cc5)Cl)=O)C)O |
SMILES
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CACTVS |
3.385 |
CN1C(=O)C(=C(c2c[nH]c3cc(Cl)ccc23)[C]1(O)Cc4ccc(Cl)cc4)Cc5ccc(Cl)cc5 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CN1C(=O)C(=C(C1(Cc2ccc(cc2)Cl)O)c3c[nH]c4c3ccc(c4)Cl)Cc5ccc(cc5)Cl |
Canonical SMILES
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CACTVS |
3.385 |
CN1C(=O)C(=C(c2c[nH]c3cc(Cl)ccc23)[C@@]1(O)Cc4ccc(Cl)cc4)Cc5ccc(Cl)cc5 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CN1C(=O)C(=C([C@]1(Cc2ccc(cc2)Cl)O)c3c[nH]c4c3ccc(c4)Cl)Cc5ccc(cc5)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H21Cl3N2O2/c1-32-26(33)22(12-16-2-6-18(28)7-3-16)25(23-15-31-24-13-20(30)10-11-21(23)24)27(32,34)14-17-4-8-19(29)9-5-17/h2-11,13,15,31,34H,12,14H2,1H3/t27-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HHGSWONIEYVVCX-MHZLTWQESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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55 (34 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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2015-04-21
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Last modified at ![](/pdbe/static/images/help.png)
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2016-10-14
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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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