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- ChemComp-U27: 2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: U27
NameName: 2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide

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Chemical information

Composition
Formula: C24H23N7O3S2 / Number of atoms: 59 / Formula weight: 521.615 / Formal charge: 0
Others

6umc

Type: non-polymer / PDB classification: HETAIN / Three letter code: U27 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UMC
History
Create componentOct 10, 2019
Initial releaseOct 14, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / ZINC / 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 12.01C5C(Oc1sc(nn1)NC(Cc2ccccc2)=O)CN(c4nnc(NC(Cc3ccccc3)=O)s4)C5
CACTVS 3.385O=C(Cc1ccccc1)Nc2sc(O[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(C3)Oc4nnc(s4)NC(=O)Cc5ccccc5

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SMILES CANONICAL

CACTVS 3.385O=C(Cc1ccccc1)Nc2sc(O[C@@H]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC[C@H](C3)Oc4nnc(s4)NC(=O)Cc5ccccc5

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InChI

InChI 1.03InChI=1S/C24H23N7O3S2/c32-19(13-16-7-3-1-4-8-16)25-21-27-29-23(35-21)31-12-11-18(15-31)34-24-30-28-22(36-24)26-20(33)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,27,32)(H,26,28,33)/t18-/m1/s1

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InChIKey

InChI 1.03JGTIIKRXHSZCBG-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
OpenEye OEToolkits 2.0.72-phenyl-~{N}-[5-[(3~{R})-3-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-6umc:
Crystal structure of human GAC in complex with inhibitor UPGL00012

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