Chemical Components in the PDB

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UA1 : Summary

Code

UA1

One-letter code

X

Molecule name

N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-(SULFOAMINO)-L-PHENYLALANINAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(tert-butoxycarbonyl)-L-tyrosyl-N-methyl-4-(sulfoamino)-L-phenylalaninamide
OpenEye OEToolkits 1.5.0 [4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylamino-3-oxo-propyl]phenyl]sulfamic acid

Formula

C24 H32 N4 O8 S

Formal charge

0

Molecular weight

536.598 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)Nc1ccc(cc1)CC(C(=O)NC)NC(=O)C(NC(=O)OC(C)(C)C)Cc2ccc(O)cc2
SMILES CACTVS 3.341 CNC(=O)[CH](Cc1ccc(N[S](O)(=O)=O)cc1)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)OC(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)NS(=O)(=O)O)C(=O)NC
Canonical SMILES CACTVS 3.341 CNC(=O)[C@H](Cc1ccc(N[S](O)(=O)=O)cc1)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)NS(=O)(=O)O)C(=O)NC

IUPAC InChI

InChI=1S/C24H32N4O8S/c1-24(2,3)36-23(32)27-20(14-16-7-11-18(29)12-8-16)22(31)26-19(21(30)25-4)13-15-5-9-17(10-6-15)28-37(33,34)35/h5-12,19-20,28-29H,13-14H2,1-4H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34,35)/t19-,20-/m0/s1

IUPAC InChI key

WHAYYJWTZOFXQG-PMACEKPBSA-N
UA1

wwPDB Information

Atom count

69 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned