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0BI : Summary
Code ![](/pdbe/static/images/help.png)
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0BI
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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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(4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric
yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
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Systematic names ![](/pdbe/static/images/help.png)
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Not Assigned
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Formula ![](/pdbe/static/images/help.png)
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C35 H45 N3 O4
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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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571.749 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 |
3.352 |
COCc1cc2NCCCCOc3cccc(C[CH](NC(=O)c(c1)c2)[CH](O)CNC4(CC4)c5cccc(c5)C(C)C)c3 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)c1cccc(c1)C2(CC2)NCC(C3Cc4cccc(c4)OCCCCNc5cc(cc(c5)C(=O)N3)COC)O |
Canonical SMILES
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CACTVS |
3.352 |
COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC4(CC4)c5cccc(c5)C(C)C)c3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)c1cccc(c1)C2(CC2)NC[C@H]([C@@H]3Cc4cccc(c4)OCCCCNc5cc(cc(c5)C(=O)N3)COC)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C35H45N3O4/c1-24(2)27-9-7-10-29(20-27)35(12-13-35)37-22-33(39)32-19-25-8-6-11-31(18-25)42-15-5-4-14-36-30-17-26(23-41-3)16-28(21-30)34(40)38-32/h6-11,16-18,20-21,24,32-33,36-37,39H,4-5,12-15,19,22-23H2,1-3H3,(H,38,40)/t32-,33+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GCZHKZTYTMTFGU-JHOUSYSJSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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87 (42 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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2009-11-18
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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