Chemical Components in the PDB

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BJY : Summary

Code

BJY

One-letter code

X

Molecule name

5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium
OpenEye OEToolkits 2.0.6 (2~{S})-1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(5-oxidanyl-1~{H}-pyrrolo[3,2-c]pyridin-5-ium-3-yl)piperidin-1-yl]propan-2-ol

Formula

C29 H34 F3 N6 O4 S

Formal charge

1

Molecular weight

619.678 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5(c1CN(CCc1n(CC(O)CN4CCC(c2cnc3cc[n+](cc23)O)CC4)n5)S(C)(=O)=O)c6ccc(cc6)C(F)(F)F
SMILES CACTVS 3.385 C[S](=O)(=O)N1CCc2n(C[CH](O)CN3CCC(CC3)c4c[nH]c5cc[n+](O)cc45)nc(c6ccc(cc6)C(F)(F)F)c2C1
SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)N1CCc2c(c(nn2CC(CN3CCC(CC3)c4c[nH]c5c4c[n+](cc5)O)O)c6ccc(cc6)C(F)(F)F)C1
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)N1CCc2n(C[C@@H](O)CN3CCC(CC3)c4c[nH]c5cc[n+](O)cc45)nc(c6ccc(cc6)C(F)(F)F)c2C1
Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)N1CCc2c(c(nn2C[C@H](CN3CCC(CC3)c4c[nH]c5c4c[n+](cc5)O)O)c6ccc(cc6)C(F)(F)F)C1

IUPAC InChI

InChI=1S/C29H33F3N6O4S/c1-43(41,42)37-13-9-27-25(18-37)28(20-2-4-21(5-3-20)29(30,31)32)34-38(27)16-22(39)15-35-10-6-19(7-11-35)23-14-33-26-8-12-36(40)17-24(23)26/h2-5,8,12,14,17,19,22,39-40H,6-7,9-11,13,15-16,18H2,1H3/p+1/t22-/m0/s1

IUPAC InChI key

OHGFFZPHDXPGML-QFIPXVFZSA-O
BJY

wwPDB Information

Atom count

77 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-08

Last modified at

2017-12-15

Status

Released

Obsoleted

Not Assigned