Chemical Components in the PDB

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9ZY : Summary

Code

9ZY

One-letter code

X

Molecule name

2-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid
OpenEye OEToolkits 2.0.6 2-chloranyl-5-(4-methyl-6-oxidanylidene-3-phenyl-pyrano[2,3-c]pyrazol-1-yl)benzoic acid

Formula

C20 H13 Cl N2 O4

Formal charge

0

Molecular weight

380.781 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c4cc(n3c1OC(C=C(c1c(c2ccccc2)n3)C)=O)ccc4Cl)O
SMILES CACTVS 3.385 CC1=CC(=O)Oc2n(nc(c3ccccc3)c12)c4ccc(Cl)c(c4)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)Oc2c1c(nn2c3ccc(c(c3)C(=O)O)Cl)c4ccccc4
Canonical SMILES CACTVS 3.385 CC1=CC(=O)Oc2n(nc(c3ccccc3)c12)c4ccc(Cl)c(c4)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)Oc2c1c(nn2c3ccc(c(c3)C(=O)O)Cl)c4ccccc4

IUPAC InChI

InChI=1S/C20H13ClN2O4/c1-11-9-16(24)27-19-17(11)18(12-5-3-2-4-6-12)22-23(19)13-7-8-15(21)14(10-13)20(25)26/h2-10H,1H3,(H,25,26)

IUPAC InChI key

KSHVOJYZCBOEDY-UHFFFAOYSA-N
9ZY

wwPDB Information

Atom count

40 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-30

Last modified at

2017-07-14

Status

Released

Obsoleted

Not Assigned