Chemical Components in the PDB

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YKL : Summary

Code

YKL

One-letter code

X

Molecule name

N-[(1'S,3aS,5R,15S,17S,19Z,21S,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1'S,3aS,5R,15S,17S,19Z,21S,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide

Formula

C46 H59 Cl F N7 O8 S

Formal charge

0

Molecular weight

924.519 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1cc(c(OC)n1)C(=O)NS1(=O)=NC(=O)c2cc3N(CC4(CCCc5cc(Cl)ccc54)COc3cc2)CC2CCOC2C(CN2CC3COCCN3CC2)(OC)C(F)=CCC(C)C1
SMILES CACTVS 3.385 COc1nn(C)cc1C(=O)N[S]2(=NC(=O)c3ccc4OC[C]5(CCCc6cc(Cl)ccc56)CN(C[CH]7CCO[CH]7[C](CN8CCN9CCOC[CH]9C8)(OC)C(=CC[CH](C)C2)F)c4c3)=O
SMILES OpenEye OEToolkits 2.0.7 CC1CC=C(C(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)NC(=O)c7cn(nc7OC)C)(CN8CCN9CCOCC9C8)OC)F
Canonical SMILES CACTVS 3.385 COc1nn(C)cc1C(=O)N[S@]2(=NC(=O)c3ccc4OC[C@]5(CCCc6cc(Cl)ccc56)CN(C[C@@H]7CCO[C@H]7[C@](CN8CCN9CCOC[C@@H]9C8)(OC)/C(=C/C[C@H](C)C2)F)c4c3)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1C/C=C(/[C@@]([C@H]2[C@@H](CCO2)CN3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)NC(=O)c7cn(nc7OC)C)(CN8CCN9CCOC[C@@H]9C8)OC)\F

IUPAC InChI

InChI=1S/C46H59ClFN7O8S/c1-30-7-12-40(48)46(60-4,28-53-15-16-54-17-19-61-25-35(54)23-53)41-33(13-18-62-41)22-55-27-45(14-5-6-31-20-34(47)9-10-37(31)45)29-63-39-11-8-32(21-38(39)55)42(56)50-64(58,26-30)51-43(57)36-24-52(2)49-44(36)59-3/h8-12,20-21,24,30,33,35,41H,5-7,13-19,22-23,25-29H2,1-4H3,(H,50,51,56,57,58)/b40-12-/t30-,33-,35-,41+,45-,46+,64-/m0/s1

IUPAC InChI key

ZIQIEGUTYXQCOR-SWIREPECSA-N
YKL

wwPDB Information

Atom count

123 (64 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-09

Last modified at

2023-05-12

Status

Released

Obsoleted

Not Assigned