Chemical Components in the PDB

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O6D : Summary

Code

O6D

One-letter code

X

Molecule name

(2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid
OpenEye OEToolkits 2.0.7 (2~{S})-2-[4-(3-azanyl-4-methyl-phenyl)-6-methyl-pyrimidin-2-yl]oxy-3-methoxy-3,3-diphenyl-propanoic acid

Formula

C28 H27 N3 O4

Formal charge

0

Molecular weight

469.532 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(N)c(ccc(c1)c2cc(C)nc(n2)OC(C(O)=O)C(OC)(c3ccccc3)c4ccccc4)C
SMILES CACTVS 3.385 COC([CH](Oc1nc(C)cc(n1)c2ccc(C)c(N)c2)C(O)=O)(c3ccccc3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1N)c2cc(nc(n2)OC(C(=O)O)C(c3ccccc3)(c4ccccc4)OC)C
Canonical SMILES CACTVS 3.385 COC([C@H](Oc1nc(C)cc(n1)c2ccc(C)c(N)c2)C(O)=O)(c3ccccc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1N)c2cc(nc(n2)O[C@H](C(=O)O)C(c3ccccc3)(c4ccccc4)OC)C

IUPAC InChI

InChI=1S/C28H27N3O4/c1-18-14-15-20(17-23(18)29)24-16-19(2)30-27(31-24)35-25(26(32)33)28(34-3,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,25H,29H2,1-3H3,(H,32,33)/t25-/m1/s1

IUPAC InChI key

GDPBXJYDHBGQBK-RUZDIDTESA-N
O6D

wwPDB Information

Atom count

62 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-12

Last modified at

2019-06-21

Status

Released

Obsoleted

Not Assigned