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- ChemComp-N2V: N-{(3S,8S)-3-{4-[(3,4-dichlorophenyl)methoxy]phenyl}-7-[(1S)-1-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: N2V
NameName: N-{(3S,8S)-3-{4-[(3,4-dichlorophenyl)methoxy]phenyl}-7-[(1S)-1-phenylpropyl]-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-4-(2,3-dimethylpyridin-4-yl)-L-phenylalanine

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Chemical information

Composition
Formula: C50H47Cl2N3O6 / Number of atoms: 108 / Formula weight: 856.831 / Formal charge: 0
Others

6orv

Type: non-polymer / PDB classification: HETAIN / Three letter code: N2V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ORV
History
Create componentMay 1, 2019
Modify model coordinates codeNov 7, 2019
Initial releaseJan 8, 2020
External linksUniChem / ChemSpider / BindingDB / 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

ACDLabs 12.01c2(ccc(OCc1cc(Cl)c(cc1)Cl)cc2)C7Oc6cc5CN(C(C(=O)NC(C(=O)O)Cc4ccc(c3c(c(C)ncc3)C)cc4)Cc5cc6OC7)C(c8ccccc8)CC
CACTVS 3.385CC[CH](N1Cc2cc3O[CH](COc3cc2C[CH]1C(=O)N[CH](Cc4ccc(cc4)c5ccnc(C)c5C)C(O)=O)c6ccc(OCc7ccc(Cl)c(Cl)c7)cc6)c8ccccc8
OpenEye OEToolkits 2.0.7CCC(c1ccccc1)N2Cc3cc4c(cc3CC2C(=O)NC(Cc5ccc(cc5)c6ccnc(c6C)C)C(=O)O)OCC(O4)c7ccc(cc7)OCc8ccc(c(c8)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CC[C@H](N1Cc2cc3O[C@H](COc3cc2C[C@H]1C(=O)N[C@@H](Cc4ccc(cc4)c5ccnc(C)c5C)C(O)=O)c6ccc(OCc7ccc(Cl)c(Cl)c7)cc6)c8ccccc8
OpenEye OEToolkits 2.0.7CC[C@@H](c1ccccc1)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc5ccc(cc5)c6ccnc(c6C)C)C(=O)O)OC[C@@H](O4)c7ccc(cc7)OCc8ccc(c(c8)Cl)Cl

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InChI

InChI 1.03InChI=1S/C50H47Cl2N3O6/c1-4-44(35-8-6-5-7-9-35)55-27-38-26-47-46(60-29-48(61-47)36-15-17-39(18-16-36)59-28-33-12-19-41(51)42(52)22-33)25-37(38)24-45(55)49(56)54-43(50(57)58)23-32-10-13-34(14-11-32)40-20-21-53-31(3)30(40)2/h5-22,25-26,43-45,48H,4,23-24,27-29H2,1-3H3,(H,54,56)(H,57,58)/t43-,44-,45-,48+/m0/s1

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InChIKey

InChI 1.03DEDPYBWOUXWMOX-ZTAAISNPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(3S,8S)-3-{4-[(3,4-dichlorophenyl)methoxy]phenyl}-7-[(1S)-1-phenylpropyl]-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-4-(2,3-dimethylpyridin-4-yl)-L-phenylalanine
OpenEye OEToolkits 2.0.7(2~{S})-2-[[(3~{S},8~{S})-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1~{S})-1-phenylpropyl]-3,6,8,9-tetrahydro-2~{H}-[1,4]dioxino[2,3-g]isoquinolin-8-yl]carbonylamino]-3-[4-(2,3-dimethylpyridin-4-yl)phenyl]propanoic acid

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PDB entries

Showing all 1 items

PDB-6orv:
Non-peptide agonist (TT-OAD2) bound to the Glucagon-Like peptide-1 (GLP-1) Receptor

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