Chemical Components in the PDB

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L96 : Summary

Code

L96

One-letter code

X

Molecule name

3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid
OpenEye OEToolkits 1.9.2 3-[5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3-propan-2-yloxyphenyl)indol-1-yl]propanoic acid

Formula

C28 H31 N3 O3

Formal charge

0

Molecular weight

457.564 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCn1c5c(c(c1c2cccc(c2)OC(C)C)c3c(nnc3C)C)cc(C4CC4)cc5
SMILES CACTVS 3.385 CC(C)Oc1cccc(c1)c2n(CCC(O)=O)c3ccc(cc3c2c4c(C)[nH]nc4C)C5CC5
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(n[nH]1)C)c2c3cc(ccc3n(c2c4cccc(c4)OC(C)C)CCC(=O)O)C5CC5
Canonical SMILES CACTVS 3.385 CC(C)Oc1cccc(c1)c2n(CCC(O)=O)c3ccc(cc3c2c4c(C)[nH]nc4C)C5CC5
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(n[nH]1)C)c2c3cc(ccc3n(c2c4cccc(c4)OC(C)C)CCC(=O)O)C5CC5

IUPAC InChI

InChI=1S/C28H31N3O3/c1-16(2)34-22-7-5-6-21(14-22)28-27(26-17(3)29-30-18(26)4)23-15-20(19-8-9-19)10-11-24(23)31(28)13-12-25(32)33/h5-7,10-11,14-16,19H,8-9,12-13H2,1-4H3,(H,29,30)(H,32,33)

IUPAC InChI key

YBEJGNSQZJLYDL-UHFFFAOYSA-N
L96

wwPDB Information

Atom count

65 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-12

Last modified at

2016-06-17

Status

Released

Obsoleted

Not Assigned