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- ChemComp-F0B: (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino... -

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Basic information

EntryDatabase: PDB chemical components / ID: F0B
NameName: (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one

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Chemical information

Composition
Formula: C33H28N4O2 / Number of atoms: 67 / Formula weight: 512.601 / Formal charge: 0
Others

6gj7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F0B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GJ7
History
Create componentMay 16, 2018
Initial releaseJul 31, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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(CNCc4ccc5ccn(Cc6ccccc6)c5c4)[nH]c7ccccc37
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cn2ccc3c2cc(cc3)CNCc4c(c5ccccc5[nH]4)C6c7cc(ccc7C(=O)N6)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc2C(=O)N[C@@H](c2c1)c3c(CNCc4ccc5ccn(Cc6ccccc6)c5c4)[nH]c7ccccc37
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cn2ccc3c2cc(cc3)CNCc4c(c5ccccc5[nH]4)[C@@H]6c7cc(ccc7C(=O)N6)O

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InChI

InChI 1.03InChI=1S/C33H28N4O2/c38-24-12-13-25-27(17-24)32(36-33(25)39)31-26-8-4-5-9-28(26)35-29(31)19-34-18-22-10-11-23-14-15-37(30(23)16-22)20-21-6-2-1-3-7-21/h1-17,32,34-35,38H,18-20H2,(H,36,39)/t32-/m0/s1

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InChIKey

InChI 1.03ODHMZVFKZVCZOB-YTTGMZPUSA-N

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PDB entries

Showing all 1 items

PDB-6gj7:
CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 22

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