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- ChemComp-I8K: [4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14... -

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Basic information

EntryDatabase: PDB chemical components / ID: I8K
NameName: [4-[1-[(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- ...Name: [4-[1-[(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]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane

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Chemical information

Composition
Formula: C35H55BNO6 / Number of atoms: 98 / Formula weight: 596.625 / Formal charge: 0
Others

7z0n

Type: non-polymer / PDB classification: HETAIN / Three letter code: I8K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z0N
History
Create componentFeb 24, 2022
Initial releaseMay 4, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](CCC(=O)N1CCC(CC1)Oc2ccc(cc2)[BH](O)O)[CH]3CC[CH]4[CH]5[CH](O)C[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]34C
OpenEye OEToolkits 2.0.7[BH](c1ccc(cc1)OC2CCN(CC2)C(=O)CCC(C)C3CCC4C3(CCC5C4C(CC6C5(CCC(C6)O)C)O)C)(O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCC(=O)N1CCC(CC1)Oc2ccc(cc2)[BH](O)O)[C@H]3CC[C@H]4[C@@H]5[C@@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C
OpenEye OEToolkits 2.0.7[BH](c1ccc(cc1)OC2CCN(CC2)C(=O)CC[C@@H](C)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4[C@H](C[C@H]6[C@@]5(CC[C@H](C6)O)C)O)C)(O)O

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InChI

InChI 1.06InChI=1S/C35H55BNO6/c1-22(4-11-32(40)37-18-14-27(15-19-37)43-26-7-5-24(6-8-26)36(41)42)28-9-10-29-33-30(13-17-35(28,29)3)34(2)16-12-25(38)20-23(34)21-31(33)39/h5-8,22-23,25,27-31,33,36,38-39,41-42H,4,9-21H2,1-3H3/t22-,23+,25-,28-,29+,30+,31+,33+,34+,35-/m1/s1

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InChIKey

InChI 1.06PHWWHXAZUYBGQF-KSZJEZMCSA-N

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PDB entries

Showing all 1 items

PDB-7z0n:
Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators

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