Chemical Components in the PDB

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00Q : Summary

Code

00Q

One-letter code

X

Molecule name

D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide

Synonyms

RWJ-30353

Systematic names

ProgramVersionName
ACDLabs 12.01 D-phenylalanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-prolinamide
OpenEye OEToolkits 1.7.0 (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxy-pentan-2-yl]pyrrolidine-2-carboxamide

Formula

C27 H35 N7 O3 S

Formal charge

0

Molecular weight

537.677 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCCC1C(=O)NC(CCCNC(=[N@H])N)C(O)c2nc3ccccc3s2)C(N)Cc4ccccc4
SMILES CACTVS 3.385 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)[CH](O)c3sc4ccccc4n3
SMILES OpenEye OEToolkits 1.7.5 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(c3nc4ccccc4s3)O)N
Canonical SMILES CACTVS 3.385 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)c3sc4ccccc4n3
Canonical SMILES OpenEye OEToolkits 1.7.5 [H]/N=C(\N)/NCCC[C@@H]([C@@H](c1nc2ccccc2s1)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc4ccccc4)N

IUPAC InChI

InChI=1S/C27H35N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21,23,35H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20+,21+,23+/m1/s1

IUPAC InChI key

FOIAKHMJUJAMDU-ANZJIFDASA-N
00Q

wwPDB Information

Atom count

73 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-28

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned