Chemical Components in the PDB

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Y21 : Summary

Code

Y21

One-letter code

X

Molecule name

(3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
OpenEye OEToolkits 2.0.7 (2~{S})-6-[(3~{R})-3-(1-azanylcyclopropyl)pyrrolidin-1-yl]-7-fluoranyl-2-methyl-12-oxidanylidene-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,10-tetraene-11-carboxylic acid

Formula

C20 H22 F N3 O4

Formal charge

0

Molecular weight

387.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc4c5c(c1N2CCC(C2)C3(CC3)N)OCC(N5C(C(C(=O)O)=C4)=O)C)F
SMILES CACTVS 3.385 C[CH]1COc2c(N3CC[CH](C3)C4(N)CC4)c(F)cc5C=C(C(O)=O)C(=O)N1c25
SMILES OpenEye OEToolkits 2.0.7 CC1COc2c3c(cc(c2N4CCC(C4)C5(CC5)N)F)C=C(C(=O)N31)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@H]1COc2c(N3CC[C@H](C3)C4(N)CC4)c(F)cc5C=C(C(O)=O)C(=O)N1c25
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1COc2c3c(cc(c2N4CC[C@H](C4)C5(CC5)N)F)C=C(C(=O)N31)C(=O)O

IUPAC InChI

InChI=1S/C20H22FN3O4/c1-10-9-28-17-15-11(6-13(19(26)27)18(25)24(10)15)7-14(21)16(17)23-5-2-12(8-23)20(22)3-4-20/h6-7,10,12H,2-5,8-9,22H2,1H3,(H,26,27)/t10-,12+/m0/s1

IUPAC InChI key

KUJKUYSIFHKKCZ-CMPLNLGQSA-N
Y21

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-27

Last modified at

2021-05-07

Status

Released

Obsoleted

Not Assigned