Chemical Components in the PDB

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90D : Summary

Code

90D

One-letter code

X

Molecule name

methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate
OpenEye OEToolkits 2.0.6 methyl ~{N}-[(4~{S})-4-[2-(3-ethylphenyl)-3-fluoranyl-phenyl]-4-[(3~{R})-1-[4-(methylamino)butanoyl]piperidin-3-yl]-4-oxidanyl-butyl]carbamate

Formula

C30 H42 F N3 O4

Formal charge

0

Molecular weight

527.671 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCc3cccc(c1c(cccc1F)C(CCCNC(=O)OC)(O)C2CCCN(C2)C(=O)CCCNC)c3
SMILES CACTVS 3.385 CCc1cccc(c1)c2c(F)cccc2[C](O)(CCCNC(=O)OC)[CH]3CCCN(C3)C(=O)CCCNC
SMILES OpenEye OEToolkits 2.0.6 CCc1cccc(c1)c2c(cccc2F)C(CCCNC(=O)OC)(C3CCCN(C3)C(=O)CCCNC)O
Canonical SMILES CACTVS 3.385 CCc1cccc(c1)c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C(=O)CCCNC
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1cccc(c1)c2c(cccc2F)[C@](CCCNC(=O)OC)([C@@H]3CCCN(C3)C(=O)CCCNC)O

IUPAC InChI

InChI=1S/C30H42FN3O4/c1-4-22-10-5-11-23(20-22)28-25(13-6-14-26(28)31)30(37,16-9-18-33-29(36)38-3)24-12-8-19-34(21-24)27(35)15-7-17-32-2/h5-6,10-11,13-14,20,24,32,37H,4,7-9,12,15-19,21H2,1-3H3,(H,33,36)/t24-,30+/m1/s1

IUPAC InChI key

ZTHQDSYJEPZECE-HLADLETHSA-N
90D

wwPDB Information

Atom count

80 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-24

Last modified at

2017-10-13

Status

Released

Obsoleted

Not Assigned