Chemical Components in the PDB

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TP4 : Summary

Code

TP4

One-letter code

X

Molecule name

N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINYL]-3-AMINO-PROPANOIC ACID

Synonyms

SP-876

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(4-{[(1S)-1,3-dicarboxypropyl]carbamoyl}phenyl)sulfonyl]-D-prolyl-beta-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-[[4-[(1S,2R)-2-(2-carboxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbonylamino]pentanedioic acid

Formula

C20 H25 N3 O10 S

Formal charge

0

Molecular weight

499.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCC(=O)O)C2N(S(=O)(=O)c1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)CCC2
SMILES CACTVS 3.341 OC(=O)CCNC(=O)[CH]1CCCN1[S](=O)(=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)S(=O)(=O)N2CCCC2C(=O)NCCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCNC(=O)[C@H]1CCCN1[S](=O)(=O)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)NCCC(=O)O

IUPAC InChI

InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m0/s1

IUPAC InChI key

SRAHBOKVSSZEHQ-LSDHHAIUSA-N
TP4

wwPDB Information

Atom count

59 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-06-13

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned