Chemical Components in the PDB

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X2O : Summary

Code

X2O

One-letter code

X

Molecule name

(2R)-2-AMINO-3-[(2R)-2-METHYL-1,1-DIPHENYL-BUTYL]SULFANYL-PROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 S-[(2R)-2-methyl-1,1-diphenylbutyl]-L-cysteine
OpenEye OEToolkits 1.6.1 (2R)-2-amino-3-[(2R)-2-methyl-1,1-diphenyl-butyl]sulfanyl-propanoic acid

Formula

C20 H25 N O2 S

Formal charge

0

Molecular weight

343.483 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CSC(c1ccccc1)(c2ccccc2)C(C)CC
SMILES CACTVS 3.352 CC[CH](C)C(SC[CH](N)C(O)=O)(c1ccccc1)c2ccccc2
SMILES OpenEye OEToolkits 1.6.1 CCC(C)C(c1ccccc1)(c2ccccc2)SCC(C(=O)O)N
Canonical SMILES CACTVS 3.352 CC[C@@H](C)C(SC[C@H](N)C(O)=O)(c1ccccc1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.6.1 CC[C@@H](C)C(c1ccccc1)(c2ccccc2)SC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C20H25NO2S/c1-3-15(2)20(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-14-18(21)19(22)23/h4-13,15,18H,3,14,21H2,1-2H3,(H,22,23)/t15-,18+/m1/s1

IUPAC InChI key

AEXWHNCQYTYTMP-QAPCUYQASA-N
X2O

wwPDB Information

Atom count

49 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-15

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned