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3NR : Summary
Code
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3NR
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One-letter code
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X
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Molecule name
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6-cyano-17-(3-pyridyl)-androst-5,16-dien-3-ol
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Systematic names
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Formula
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C25 H30 N2 O
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Formal charge
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0
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Molecular weight
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374.519 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
N#CC4=C1CC(O)CCC1(C)C5CCC3(C(c2cccnc2)=CCC3C5C4)C |
SMILES
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CACTVS |
3.385 |
C[C]12CC[CH](O)CC1=C(C[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5)C#N |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC12CCC(CC1=C(CC3C2CCC4(C3CC=C4c5cccnc5)C)C#N)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@]12CC[C@H](O)CC1=C(C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5)C#N |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@]12CC[C@@H](CC1=C(C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)C#N)O |
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IUPAC InChI | InChI=1S/C25H30N2O/c1-24-10-8-22-19(21(24)6-5-20(24)16-4-3-11-27-15-16)12-17(14-26)23-13-18(28)7-9-25(22,23)2/h3-5,11,15,18-19,21-22,28H,6-10,12-13H2,1-2H3/t18-,19-,21-,22-,24+,25+/m0/s1 |
IUPAC InChI key | XMYHDPOWFDNIDA-SQRYLOHGSA-N |
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wwPDB Information |
Atom count
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58 (28 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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2014-09-26
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Last modified at
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2018-06-01
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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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