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EBV : Summary

Code

EBV

One-letter code

X

Molecule name

(2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one
OpenEye OEToolkits 2.0.6 (2~{S})-1-[(3~{a}~{R},6~{a}~{S})-2-[(5-chloranyl-1~{H}-indol-3-yl)methyl]-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-azanyl-3-(1~{H}-indol-3-yl)propan-1-one

Formula

C26 H28 Cl N5 O

Formal charge

0

Molecular weight

461.986 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n5cc(CC(C(=O)N3CC4CN(Cc2c1c(ccc(Cl)c1)nc2)CC4C3)N)c6c5cccc6
SMILES CACTVS 3.385 N[CH](Cc1c[nH]c2ccccc12)C(=O)N3C[CH]4CN(C[CH]4C3)Cc5c[nH]c6ccc(Cl)cc56
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CC4CN(CC4C3)Cc5c[nH]c6c5cc(cc6)Cl)N
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N3C[C@@H]4CN(C[C@@H]4C3)Cc5c[nH]c6ccc(Cl)cc56
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)N3C[C@H]4CN(C[C@H]4C3)Cc5c[nH]c6c5cc(cc6)Cl)N

IUPAC InChI

InChI=1S/C26H28ClN5O/c27-20-5-6-25-22(8-20)17(10-30-25)11-31-12-18-14-32(15-19(18)13-31)26(33)23(28)7-16-9-29-24-4-2-1-3-21(16)24/h1-6,8-10,18-19,23,29-30H,7,11-15,28H2/t18-,19+,23-/m0/s1

IUPAC InChI key

HTHTZBDFQBOXDD-YYDVJCTNSA-N
EBV

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-19

Last modified at

2018-10-19

Status

Released

Obsoleted

Not Assigned