Chemical Components in the PDB

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XNC : Summary

Code

XNC

One-letter code

X

Molecule name

(11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide

Systematic names

ProgramVersionName
ACDLabs 10.04 (11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
OpenEye OEToolkits 1.5.0 [(5S)-5-(2-fluoro-4-phenylmethoxy-phenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methylpyridin-2-yl)methanone

Formula

C34 H32 F N3 O5 S

Formal charge

0

Molecular weight

613.698 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc2cc(OCc1ccccc1)ccc2C5C6=C(Nc3c(O)cccc3N5C(=O)c4nc(ccc4)C)CC(CS6(=O)=O)(C)C
SMILES CACTVS 3.341 Cc1cccc(n1)C(=O)N2[CH](c3ccc(OCc4ccccc4)cc3F)C5=C(CC(C)(C)C[S]5(=O)=O)Nc6c(O)cccc26
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(n1)C(=O)N2c3cccc(c3NC4=C(C2c5ccc(cc5F)OCc6ccccc6)S(=O)(=O)CC(C4)(C)C)O
Canonical SMILES CACTVS 3.341 Cc1cccc(n1)C(=O)N2[C@@H](c3ccc(OCc4ccccc4)cc3F)C5=C(CC(C)(C)C[S]5(=O)=O)Nc6c(O)cccc26
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(n1)C(=O)N2c3cccc(c3NC4=C([C@@H]2c5ccc(cc5F)OCc6ccccc6)S(=O)(=O)CC(C4)(C)C)O

IUPAC InChI

InChI=1S/C34H32FN3O5S/c1-21-9-7-12-26(36-21)33(40)38-28-13-8-14-29(39)30(28)37-27-18-34(2,3)20-44(41,42)32(27)31(38)24-16-15-23(17-25(24)35)43-19-22-10-5-4-6-11-22/h4-17,31,37,39H,18-20H2,1-3H3/t31-/m0/s1

IUPAC InChI key

CLEOWFBQYYBWRR-HKBQPEDESA-N
XNC

wwPDB Information

Atom count

76 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned