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LAR : Summary
Code
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LAR
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One-letter code
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X
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Molecule name
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LATRUNCULIN A
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Systematic names
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Formula
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C22 H31 N O5 S
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Formal charge
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0
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Molecular weight
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421.55 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C3OC2CC(OC(O)(C1NC(=O)SC1)C2)CCC(C=CC=CCCC(=C3)C)C |
SMILES
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CACTVS |
3.385 |
C[CH]1CC[CH]2C[CH](C[C](O)(O2)[CH]3CSC(=O)N3)OC(=O)C=C(C)CCC=CC=C1 |
SMILES
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OpenEye OEToolkits |
1.7.5 |
CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=CC=C1)C |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H]\1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]3CSC(=O)N3)OC(=O)\C=C(C)/CC\C=C\C=C\1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.5 |
C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)/C=C(\CC/C=C/C=C1)/C |
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IUPAC InChI | InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1 |
IUPAC InChI key | DDVBPZROPPMBLW-IZGXTMSKSA-N |
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wwPDB Information |
Atom count
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60 (29 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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2000-04-13
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Last modified at
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2021-03-13
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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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