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7CW : Summary
Code
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7CW
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One-letter code
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X
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Molecule name
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[3,5-bis(chloranyl)phenyl]methyl ~{N}-[2-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethyl]carbamate
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Systematic names
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Formula
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C34 H50 Cl2 N2 O5
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Formal charge
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0
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Molecular weight
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637.677 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](CCC(=O)NCCNC(=O)OCc1cc(Cl)cc(Cl)c1)[CH]2CC[CH]3[CH]4[CH](O)C[CH]5C[CH](O)CC[C]5(C)[CH]4CC[C]23C |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(CCC(=O)NCCNC(=O)OCc1cc(cc(c1)Cl)Cl)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](CCC(=O)NCCNC(=O)OCc1cc(Cl)cc(Cl)c1)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@H](CCC(=O)NCCNC(=O)OCc1cc(cc(c1)Cl)Cl)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C |
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IUPAC InChI | InChI=1S/C34H50Cl2N2O5/c1-20(4-7-30(41)37-12-13-38-32(42)43-19-21-14-23(35)18-24(36)15-21)26-5-6-27-31-28(9-11-34(26,27)3)33(2)10-8-25(39)16-22(33)17-29(31)40/h14-15,18,20,22,25-29,31,39-40H,4-13,16-17,19H2,1-3H3,(H,37,41)(H,38,42)/t20-,22+,25-,26-,27+,28+,29+,31+,33+,34-/m1/s1 |
IUPAC InChI key | RGSSNYYHNQIMAB-ZSCMZCBDSA-N |
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wwPDB Information |
Atom count
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93 (43 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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2016-10-06
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Last modified at
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2017-08-11
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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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