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- ChemComp-29K: (7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tetrahydro-5H... -

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Basic information

EntryDatabase: PDB chemical components / ID: 29K
NameName: (7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one

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Chemical information

Composition
Formula: C28H30N4O / Number of atoms: 63 / Formula weight: 438.564 / Formal charge: 0
Others

4mcv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 29K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MCV
History
Create componentSep 11, 2013
Initial releaseNov 20, 2013
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

ACDLabs 12.01O=C5c4c1c6c(nc1c3c(c2ccccc2n3CCCCN)c4C(N5)CC(C)C)cccc6
CACTVS 3.385CC(C)C[CH]1NC(=O)c2c1c3c4ccccc4n(CCCCN)c3c5[nH]c6ccccc6c25
OpenEye OEToolkits 1.7.6CC(C)CC1c2c3c4ccccc4n(c3c5c(c2C(=O)N1)c6ccccc6[nH]5)CCCCN

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@@H]1NC(=O)c2c1c3c4ccccc4n(CCCCN)c3c5[nH]c6ccccc6c25
OpenEye OEToolkits 1.7.6CC(C)C[C@H]1c2c3c4ccccc4n(c3c5c(c2C(=O)N1)c6ccccc6[nH]5)CCCCN

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InChI

InChI 1.03InChI=1S/C28H30N4O/c1-16(2)15-20-24-23-18-10-4-6-12-21(18)32(14-8-7-13-29)27(23)26-22(25(24)28(33)31-20)17-9-3-5-11-19(17)30-26/h3-6,9-12,16,20,30H,7-8,13-15,29H2,1-2H3,(H,31,33)/t20-/m0/s1

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InChIKey

InChI 1.03FWZZUGGLUGKMPL-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one

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PDB entries

Showing all 1 items

PDB-4mcv:
Star 12 bound to analog-sensitive Src kinase

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