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- ChemComp-R6W: (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylide... -

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Basic information

EntryDatabase: PDB chemical components / ID: R6W
NameName: (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one

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Chemical information

Composition
Formula: C40H40N6O4 / Number of atoms: 90 / Formula weight: 668.783 / Formal charge: 0
Others

7aca

Type: non-polymer / PDB classification: HETAIN / Three letter code: R6W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ACA
History
Create componentSep 10, 2020
Initial releaseNov 18, 2020
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 3.385Oc1ccc2C(=O)N[CH](c2c1)c3c(CNCCCCCCNCc4[nH]c5ccccc5c4[CH]6NC(=O)c7ccc(O)cc67)[nH]c8ccccc38
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c([nH]2)CNCCCCCCNCc3c(c4ccccc4[nH]3)C5c6cc(ccc6C(=O)N5)O)C7c8cc(ccc8C(=O)N7)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc2C(=O)N[C@@H](c2c1)c3c(CNCCCCCCNCc4[nH]c5ccccc5c4[C@H]6NC(=O)c7ccc(O)cc67)[nH]c8ccccc38
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c([nH]2)CNCCCCCCNCc3c(c4ccccc4[nH]3)[C@@H]5c6cc(ccc6C(=O)N5)O)[C@@H]7c8cc(ccc8C(=O)N7)O

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InChI

InChI 1.03InChI=1S/C40H40N6O4/c47-23-13-15-25-29(19-23)37(45-39(25)49)35-27-9-3-5-11-31(27)43-33(35)21-41-17-7-1-2-8-18-42-22-34-36(28-10-4-6-12-32(28)44-34)38-30-20-24(48)14-16-26(30)40(50)46-38/h3-6,9-16,19-20,37-38,41-44,47-48H,1-2,7-8,17-18,21-22H2,(H,45,49)(H,46,50)/t37-,38-/m0/s1

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InChIKey

InChI 1.03LWNXLGGZVHNJBW-UWXQCODUSA-N

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PDB entries

Showing all 4 items

PDB-7aca:
CRYSTAL STRUCTURE OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747

PDB-7acf:
CRYSTAL STRUCTURE OF CRYSTAL FORM 2 OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747

PDB-7ach:
CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747

PDB-7acq:
CRYSTAL STRUCTURE OF INACTIVE KRAS G12D (GDP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747

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