Chemical Components in the PDB

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BIZ : Summary

Code

BIZ

One-letter code

X

Molecule name

BIZELESIN

Systematic names

ProgramVersionName
ACDLabs 10.04 1,3-bis(2-{[(1S)-5-hydroxy-1,8-dimethyl-1,6-dihydropyrrolo[3,2-e]indol-3(2H)-yl]carbonyl}-1H-indol-5-yl)urea
OpenEye OEToolkits 1.5.0 1,3-bis[2-[[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]carbonyl]-1H-indol-5-yl]urea

Formula

C43 H38 N8 O5

Formal charge

0

Molecular weight

746.812 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N3c2cc(O)c1c(c(cn1)C)c2C(C)C3)c5cc4cc(ccc4n5)NC(=O)Nc6cc7cc(nc7cc6)C(=O)N%10c9cc(O)c8c(c(cn8)C)c9C(C)C%10
SMILES CACTVS 3.341 C[CH]1CN(C(=O)c2[nH]c3ccc(NC(=O)Nc4ccc5[nH]c(cc5c4)C(=O)N6C[CH](C)c7c6cc(O)c8[nH]cc(C)c78)cc3c2)c9cc(O)c%10[nH]cc(C)c%10c19
SMILES OpenEye OEToolkits 1.5.0 Cc1c[nH]c2c1c3c(cc2O)N(CC3C)C(=O)c4cc5cc(ccc5[nH]4)NC(=O)Nc6ccc7c(c6)cc([nH]7)C(=O)N8CC(c9c8cc(c1c9c(c[nH]1)C)O)C
Canonical SMILES CACTVS 3.341 C[C@@H]1CN(C(=O)c2[nH]c3ccc(NC(=O)Nc4ccc5[nH]c(cc5c4)C(=O)N6C[C@@H](C)c7c6cc(O)c8[nH]cc(C)c78)cc3c2)c9cc(O)c%10[nH]cc(C)c%10c19
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c[nH]c2c1c3c(cc2O)N(C[C@H]3C)C(=O)c4cc5cc(ccc5[nH]4)NC(=O)Nc6ccc7c(c6)cc([nH]7)C(=O)N8C[C@H](c9c8cc(c1c9c(c[nH]1)C)O)C

IUPAC InChI

InChI=1S/C43H38N8O5/c1-19-15-44-39-33(52)13-31-35(37(19)39)21(3)17-50(31)41(54)29-11-23-9-25(5-7-27(23)48-29)46-43(56)47-26-6-8-28-24(10-26)12-30(49-28)42(55)51-18-22(4)36-32(51)14-34(53)40-38(36)20(2)16-45-40/h5-16,21-22,44-45,48-49,52-53H,17-18H2,1-4H3,(H2,46,47,56)/t21-,22-/m1/s1

IUPAC InChI key

OAOMXBKMJIBOHZ-FGZHOGPDSA-N
BIZ

wwPDB Information

Atom count

94 (56 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned