Chemical Components in the PDB

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782 : Summary

Code

782

One-letter code

X

Molecule name

(2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid
OpenEye OEToolkits 2.0.6 (~{E})-3-[4-[(1~{R})-1-methyl-6-oxidanyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid

Formula

C28 H29 N O3

Formal charge

0

Molecular weight

427.535 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c(cc2CCN(C(c1ccc(cc1)[C@H]=[C@H]C(=O)O)(C)c2c3)c4ccc(cc4)C(C)C)O
SMILES CACTVS 3.385 CC(C)c1ccc(cc1)N2CCc3cc(O)ccc3[C]2(C)c4ccc(C=CC(O)=O)cc4
SMILES OpenEye OEToolkits 2.0.6 CC(C)c1ccc(cc1)N2CCc3cc(ccc3C2(C)c4ccc(cc4)C=CC(=O)O)O
Canonical SMILES CACTVS 3.385 CC(C)c1ccc(cc1)N2CCc3cc(O)ccc3[C@@]2(C)c4ccc(/C=C/C(O)=O)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1ccc(cc1)N2CCc3cc(ccc3[C@@]2(C)c4ccc(cc4)/C=C/C(=O)O)O

IUPAC InChI

InChI=1S/C28H29NO3/c1-19(2)21-7-11-24(12-8-21)29-17-16-22-18-25(30)13-14-26(22)28(29,3)23-9-4-20(5-10-23)6-15-27(31)32/h4-15,18-19,30H,16-17H2,1-3H3,(H,31,32)/b15-6+/t28-/m1/s1

IUPAC InChI key

HKXVKUOGCLJVEZ-AJVPWASQSA-N
782

wwPDB Information

Atom count

61 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-12

Last modified at

2017-03-24

Status

Released

Obsoleted

Not Assigned