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- ChemComp-L1S: methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbon... -

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Basic information

EntryDatabase: PDB chemical components / ID: L1S
NameName: methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate

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Chemical information

Composition
Formula: C25H23N7O4 / Number of atoms: 59 / Formula weight: 485.495 / Formal charge: 0
Others

6ntu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L1S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NTU
History
Create componentJan 31, 2019
Initial releaseFeb 5, 2020
External linksUniChem / ChemSpider / PubChem / 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=C(c5c4nc(c3ccc(C(N2CCN(c1ncc(cn1)C(OC)=O)CC2)=O)cc3)nc4ccc5)N
CACTVS 3.385COC(=O)c1cnc(nc1)N2CCN(CC2)C(=O)c3ccc(cc3)c4[nH]c5c(cccc5C(N)=O)n4
OpenEye OEToolkits 2.0.7COC(=O)c1cnc(nc1)N2CCN(CC2)C(=O)c3ccc(cc3)c4[nH]c5c(cccc5n4)C(=O)N

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1cnc(nc1)N2CCN(CC2)C(=O)c3ccc(cc3)c4[nH]c5c(cccc5C(N)=O)n4
OpenEye OEToolkits 2.0.7COC(=O)c1cnc(nc1)N2CCN(CC2)C(=O)c3ccc(cc3)c4[nH]c5c(cccc5n4)C(=O)N

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InChI

InChI 1.03InChI=1S/C25H23N7O4/c1-36-24(35)17-13-27-25(28-14-17)32-11-9-31(10-12-32)23(34)16-7-5-15(6-8-16)22-29-19-4-2-3-18(21(26)33)20(19)30-22/h2-8,13-14H,9-12H2,1H3,(H2,26,33)(H,29,30)

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InChIKey

InChI 1.03ASPUHGRKEUIGTD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate
OpenEye OEToolkits 2.0.7methyl 2-[4-[4-(7-aminocarbonyl-1~{H}-benzimidazol-2-yl)phenyl]carbonylpiperazin-1-yl]pyrimidine-5-carboxylate

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PDB entries

Showing all 2 items

PDB-6ntu:
Crystal Structure of human PARP-1 ART domain bound to inhibitor UKTT-15

PDB-6vko:
Crystal Structure of human PARP-1 CAT domain bound to inhibitor UKTT15

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