Chemical Components in the PDB

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HCI : Summary

Code

HCI

One-letter code

X

Molecule name

HYDROCINNAMIC ACID

Synonyms

3PP
3-PHENYLPROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 3-phenylpropanoic acid
OpenEye OEToolkits 1.7.6 3-phenylpropanoic acid

Formula

C9 H10 O2

Formal charge

0

Molecular weight

150.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCc1ccccc1
SMILES CACTVS 3.370 OC(=O)CCc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCC(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)CCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCC(=O)O

IUPAC InChI

InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

IUPAC InChI key

XMIIGOLPHOKFCH-UHFFFAOYSA-N

Is part of

U5Y , KD7
HCI

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned