Chemical Components in the PDB

pdbe.org/chem
spacer

1Z0 : Summary

Code

1Z0

One-letter code

X

Molecule name

N-methyl-D-phenylalanyl-N-{(1S)-4-carbamimidamido-1-[(6-carboxy-1,3-benzothiazol-2-yl)carbonyl]butyl}-L-prolinamide

Synonyms

RWJ-51438

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-D-phenylalanyl-N-[(2S)-5-carbamimidamido-1-(6-carboxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-L-prolinamide
OpenEye OEToolkits 1.7.0 2-[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid

Formula

C29 H35 N7 O5 S

Formal charge

0

Molecular weight

593.697 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCCC1C(=O)NC(C(=O)c2nc3ccc(cc3s2)C(=O)O)CCCNC(=[N@H])N)C(NC)Cc4ccccc4
SMILES CACTVS 3.385 CN[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)C(=O)c3sc4cc(ccc4n3)C(O)=O
SMILES OpenEye OEToolkits 1.7.5 CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)c3nc4ccc(cc4s3)C(=O)O
Canonical SMILES CACTVS 3.385 CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sc4cc(ccc4n3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.5 [H]/N=C(\N)/NCCC[C@@H](C(=O)c1nc2ccc(cc2s1)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc4ccccc4)NC

IUPAC InChI

InChI=1S/C29H35N7O5S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-29(30)31)24(37)26-35-19-12-11-18(28(40)41)16-23(19)42-26/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20-,21+,22-/m0/s1

IUPAC InChI key

XNPQCHOSZVJBHP-BDTNDASRSA-N

Has sub-components

ZAE , PRO , AR2
1Z0

wwPDB Information

Atom count

77 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-15

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned