Chemical Components in the PDB

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9JD : Summary

Code

9JD

One-letter code

X

Molecule name

methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]carbamate

Systematic names

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

Formula

C29 H40 F N3 O5

Formal charge

0

Molecular weight

529.643 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(cccc(C(O)(CCCNC(=O)OC)C1CCCN(C1)C(=O)CC(O)CN)c2c3cccc(CC)c3)F
SMILES CACTVS 3.385 CCc1cccc(c1)c2c(F)cccc2[C](O)(CCCNC(=O)OC)[CH]3CCCN(C3)C(=O)C[CH](O)CN
SMILES OpenEye OEToolkits 2.0.6 CCc1cccc(c1)c2c(cccc2F)C(CCCNC(=O)OC)(C3CCCN(C3)C(=O)CC(CN)O)O
Canonical SMILES CACTVS 3.385 CCc1cccc(c1)c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C(=O)C[C@H](O)CN
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1cccc(c1)c2c(cccc2F)[C@](CCCNC(=O)OC)([C@@H]3CCCN(C3)C(=O)C[C@@H](CN)O)O

IUPAC InChI

InChI=1S/C29H40FN3O5/c1-3-20-8-4-9-21(16-20)27-24(11-5-12-25(27)30)29(37,13-7-14-32-28(36)38-2)22-10-6-15-33(19-22)26(35)17-23(34)18-31/h4-5,8-9,11-12,16,22-23,34,37H,3,6-7,10,13-15,17-19,31H2,1-2H3,(H,32,36)/t22-,23+,29+/m1/s1

IUPAC InChI key

IIIBTAZKWKWKNG-AFKLWXAFSA-N
9JD

wwPDB Information

Atom count

78 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-15

Last modified at

2017-10-13

Status

Released

Obsoleted

Not Assigned