Chemical Components in the PDB

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KNW : Summary

Code

KNW

One-letter code

X

Molecule name

(2~{S})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3- dihydro-1,4-benzoxazine-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

Formula

C30 H30 Cl F N2 O7

Formal charge

0

Molecular weight

585.02 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCCN1C[CH](Oc2c(NC(=O)c3ccc(OCCCCc4cc(F)ccc4Cl)cc3)cccc12)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c2c(c1)N(CC(O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3)OCCCCc4cc(ccc4Cl)F
Canonical SMILES CACTVS 3.385 OC(=O)CCCN1C[C@H](Oc2c(NC(=O)c3ccc(OCCCCc4cc(F)ccc4Cl)cc3)cccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c2c(c1)N(C[C@H](O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3)OCCCCc4cc(ccc4Cl)F

IUPAC InChI

InChI=1S/C30H30ClFN2O7/c31-23-14-11-21(32)17-20(23)5-1-2-16-40-22-12-9-19(10-13-22)29(37)33-24-6-3-7-25-28(24)41-26(30(38)39)18-34(25)15-4-8-27(35)36/h3,6-7,9-14,17,26H,1-2,4-5,8,15-16,18H2,(H,33,37)(H,35,36)(H,38,39)/t26-/m0/s1

IUPAC InChI key

JCUVQOJHURMRKB-SANMLTNESA-N
KNW

wwPDB Information

Atom count

71 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-13

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned