Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

I75 : Summary

Code

I75

One-letter code

X

Molecule name

1-(4-hydroxy-3-methoxyphenyl)ethanone

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-hydroxy-3-methoxyphenyl)ethanone
OpenEye OEToolkits 1.7.2 1-(3-methoxy-4-oxidanyl-phenyl)ethanone

Formula

C9 H10 O3

Formal charge

0

Molecular weight

166.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cc(OC)c(O)cc1)C
SMILES CACTVS 3.370 COc1cc(ccc1O)C(C)=O
SMILES OpenEye OEToolkits 1.7.2 CC(=O)c1ccc(c(c1)OC)O
Canonical SMILES CACTVS 3.370 COc1cc(ccc1O)C(C)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(=O)c1ccc(c(c1)OC)O

IUPAC InChI

InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3

IUPAC InChI key

DFYRUELUNQRZTB-UHFFFAOYSA-N
I75

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-09

Last modified at

2012-08-24

Status

Released

Obsoleted

Not Assigned



I75 : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N N N 0 -1.98 2.545 0.001
2 CAB C CAB N N N 0 3.627 -0.653 0.003
3 OAC O OAC N N N 0 2.702 1.518 0.014
4 OAD O OAD N N N 0 -2.795 -1.553 -0.025
5 CAE C CAE N Y N 0 -0.459 -1.998 -0.012
6 CAF C CAF N Y N 0 0.84 -1.541 -0.009
7 CAG C CAG N Y N 0 0.031 0.743 -0.003
8 OAH O OAH N N N 0 -2.306 1.154 -0.01
9 CAI C CAI N N N 0 2.481 0.326 0.005
10 CAJ C CAJ N Y N 0 -1.516 -1.097 -0.016
11 CAK C CAK N Y N 0 1.097 -0.164 -0.004
12 CAL C CAL N Y N 0 -1.268 0.276 -0.011
13 HAA H HAA N N N 0 -1.392 2.787 -0.885
14 HAAA H HAAA N N N 0 -2.897 3.134 0.001
15 HAAB H HAAB N N N 0 -1.4 2.776 0.895
16 HAB H HAB N N N 0 4.571 -0.107 0.011
17 HABA H HABA N N N 0 3.566 -1.285 0.889
18 HABB H HABB N N N 0 3.574 -1.273 -0.891
19 HOAD H HOAD N N N 0 -3.17 -1.688 0.856
20 HAE H HAE N N N 0 -0.656 -3.06 -0.015
21 HAF H HAF N N N 0 1.66 -2.244 -0.009
22 HAG H HAG N N N 0 0.224 1.806 0.006



I75 : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA OAH C O sing 1.43 N N
2 CAA HAA C H sing 1.09 N N
3 CAA HAAA C H sing 1.09 N N
4 CAA HAAB C H sing 1.09 N N
5 CAB CAI C C sing 1.51 N N
6 CAB HAB C H sing 1.09 N N
7 CAB HABA C H sing 1.09 N N
8 CAB HABB C H sing 1.09 N N
9 CAI OAC C O doub 1.21 N N
10 CAJ OAD C O sing 1.36 N N
11 OAD HOAD O H sing 0.97 N N
12 CAF CAE C C doub 1.38 N Y
13 CAJ CAE C C sing 1.39 N Y
14 CAE HAE C H sing 1.08 N N
15 CAK CAF C C sing 1.4 N Y
16 CAF HAF C H sing 1.08 N N
17 CAG CAK C C doub 1.4 N Y
18 CAG CAL C C sing 1.38 N Y
19 CAG HAG C H sing 1.08 N N
20 OAH CAL O C sing 1.36 N N
21 CAI CAK C C sing 1.47 N N
22 CAL CAJ C C doub 1.4 N Y



I75 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
I75 3tbc Open in New Window Bound ligand 1 1