Chemical Components in the PDB

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97U : Summary

Code

97U

One-letter code

X

Molecule name

(2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid

Formula

C20 H18 Cl N O6

Formal charge

0

Molecular weight

403.813 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[CH](Cc3ccccc3)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC1Cc2c(cc(c(c2C(=O)O1)O)C(=O)NC(Cc3ccccc3)C(=O)O)Cl
Canonical SMILES CACTVS 3.385 C[C@@H]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[C@@H](Cc3ccccc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1Cc2c(cc(c(c2C(=O)O1)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)Cl

IUPAC InChI

InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1

IUPAC InChI key

RWQKHEORZBHNRI-BMIGLBTASA-N
97U

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-11

Last modified at

2022-01-14

Status

Released

Obsoleted

Not Assigned