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- ChemComp-NZ0: (3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-s... -

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Basic information

EntryDatabase: PDB chemical components / ID: NZ0
NameName: (3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide

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Chemical information

Composition
Formula: C13H12N6O3S / Number of atoms: 35 / Formula weight: 332.338 / Formal charge: 0
Others

7up3

Type: non-polymer / PDB classification: HETAIN / Three letter code: NZ0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UP3
History
Create componentApr 14, 2022
Initial releaseMar 8, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01OCc1ccc(cc1)c1ccnc(c1c1n[NH]nn1)S(N)(=O)=O
CACTVS 3.385N[S](=O)(=O)c1nccc(c2ccc(CO)cc2)c1c3n[nH]nn3
OpenEye OEToolkits 2.0.7c1cc(ccc1CO)c2ccnc(c2c3n[nH]nn3)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1nccc(c2ccc(CO)cc2)c1c3n[nH]nn3
OpenEye OEToolkits 2.0.7c1cc(ccc1CO)c2ccnc(c2c3n[nH]nn3)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C13H12N6O3S/c14-23(21,22)13-11(12-16-18-19-17-12)10(5-6-15-13)9-3-1-8(7-20)2-4-9/h1-6,20H,7H2,(H2,14,21,22)(H,16,17,18,19)

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InChIKey

InChI 1.03ZLLPEJMJTQBWDI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
OpenEye OEToolkits 2.0.74-[4-(hydroxymethyl)phenyl]-3-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-7up3:
NDM1-inhibitor co-structure

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