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- ChemComp-H1H: 5-methoxy-2-[[(1~{S})-1-(2-methoxyphenyl)ethyl]carbamoylamino]-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: H1H
NameName: 5-methoxy-2-[[(1~{S})-1-(2-methoxyphenyl)ethyl]carbamoylamino]-4-(4-methylpentoxy)benzoic acid

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Chemical information

Composition
Formula: C24H32N2O6 / Number of atoms: 64 / Formula weight: 444.521 / Formal charge: 0
Others

6i2x
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H1H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I2X
History
Create componentNov 2, 2018
Initial releaseJun 26, 2019
External linksUniChem / ChemSpider / 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 3.385COc1ccccc1[CH](C)NC(=O)Nc2cc(OCCCC(C)C)c(OC)cc2C(O)=O
OpenEye OEToolkits 2.0.6CC(C)CCCOc1cc(c(cc1OC)C(=O)O)NC(=O)NC(C)c2ccccc2OC

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1[C@H](C)NC(=O)Nc2cc(OCCCC(C)C)c(OC)cc2C(O)=O
OpenEye OEToolkits 2.0.6C[C@@H](c1ccccc1OC)NC(=O)Nc2cc(c(cc2C(=O)O)OC)OCCCC(C)C

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InChI

InChI 1.03InChI=1S/C24H32N2O6/c1-15(2)9-8-12-32-22-14-19(18(23(27)28)13-21(22)31-5)26-24(29)25-16(3)17-10-6-7-11-20(17)30-4/h6-7,10-11,13-16H,8-9,12H2,1-5H3,(H,27,28)(H2,25,26,29)/t16-/m0/s1

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InChIKey

InChI 1.03UFAFCKVYKJIJTR-INIZCTEOSA-N

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PDB entries

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PDB-8ayh:
Structure of Complement C5 in Complex with small molecule inhibitor and CVF

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