Chemical Components in the PDB

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R6W : Summary

Code

R6W

One-letter code

X

Molecule name

(3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one

Formula

C40 H40 N6 O4

Formal charge

0

Molecular weight

668.783 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc2C(=O)N[CH](c2c1)c3c(CNCCCCCCNCc4[nH]c5ccccc5c4[CH]6NC(=O)c7ccc(O)cc67)[nH]c8ccccc38
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c([nH]2)CNCCCCCCNCc3c(c4ccccc4[nH]3)C5c6cc(ccc6C(=O)N5)O)C7c8cc(ccc8C(=O)N7)O
Canonical SMILES CACTVS 3.385 Oc1ccc2C(=O)N[C@@H](c2c1)c3c(CNCCCCCCNCc4[nH]c5ccccc5c4[C@H]6NC(=O)c7ccc(O)cc67)[nH]c8ccccc38
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c([nH]2)CNCCCCCCNCc3c(c4ccccc4[nH]3)[C@@H]5c6cc(ccc6C(=O)N5)O)[C@@H]7c8cc(ccc8C(=O)N7)O

IUPAC InChI

InChI=1S/C40H40N6O4/c47-23-13-15-25-29(19-23)37(45-39(25)49)35-27-9-3-5-11-31(27)43-33(35)21-41-17-7-1-2-8-18-42-22-34-36(28-10-4-6-12-32(28)44-34)38-30-20-24(48)14-16-26(30)40(50)46-38/h3-6,9-16,19-20,37-38,41-44,47-48H,1-2,7-8,17-18,21-22H2,(H,45,49)(H,46,50)/t37-,38-/m0/s1

IUPAC InChI key

LWNXLGGZVHNJBW-UWXQCODUSA-N
R6W

wwPDB Information

Atom count

90 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-10

Last modified at

2020-11-13

Status

Released

Obsoleted

Not Assigned