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5FR : Summary
Code
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5FR
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One-letter code
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X
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Molecule name
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4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpipe
ridin-4-yl)benzamide
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Systematic names
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Formula
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C30 H34 Cl N7 O3
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Formal charge
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0
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Molecular weight
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576.089 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(N)CCc1cc(cc(Cl)c1)n5nc(c2c5cc(nc2)Nc4ccc(C(=O)NC3CCN(C)CC3)cc4OC)C |
SMILES
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CACTVS |
3.341 |
COc1cc(ccc1Nc2cc3n(nc(C)c3cn2)c4cc(Cl)cc(CCC(N)=O)c4)C(=O)NC5CCN(C)CC5 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c2cnc(cc2n(n1)c3cc(cc(c3)Cl)CCC(=O)N)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C |
Canonical SMILES
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CACTVS |
3.341 |
COc1cc(ccc1Nc2cc3n(nc(C)c3cn2)c4cc(Cl)cc(CCC(N)=O)c4)C(=O)NC5CCN(C)CC5 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c2cnc(cc2n(n1)c3cc(cc(c3)Cl)CCC(=O)N)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C |
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IUPAC InChI | InChI=1S/C30H34ClN7O3/c1-18-24-17-33-29(16-26(24)38(36-18)23-13-19(4-7-28(32)39)12-21(31)15-23)35-25-6-5-20(14-27(25)41-3)30(40)34-22-8-10-37(2)11-9-22/h5-6,12-17,22H,4,7-11H2,1-3H3,(H2,32,39)(H,33,35)(H,34,40) |
IUPAC InChI key | NRECIWMNKXRLNI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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75 (41 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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2008-06-16
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Last modified at
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2020-06-17
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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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