Chemical Components in the PDB

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H37 : Summary

Code

H37

One-letter code

X

Molecule name

D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide

Synonyms

FFRCK

Systematic names

ProgramVersionName
ACDLabs 12.01 D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide
OpenEye OEToolkits 1.7.0 (2R)-2-azanyl-N-[(2S)-1-[[(3S)-6-carbamimidamido-1-chloro-2-oxo-hexan-3-yl]amino]-1-oxo-3-phenyl-propan-2-yl]-3-phenyl-propanamide

Formula

C25 H33 Cl N6 O3

Formal charge

0

Molecular weight

501.021 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClCC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])N
SMILES CACTVS 3.370 N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=N)C(=O)CCl
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=N)N)C(=O)CCl)N
Canonical SMILES CACTVS 3.370 N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C(\N)/NCCC[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)N

IUPAC InChI

InChI=1S/C25H33ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-21H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/t19-,20+,21+/m1/s1

IUPAC InChI key

PJFSUJMJVYGASC-HKBOAZHASA-N

Has sub-components

 DPN , ARG , 0QE
H37

wwPDB Information

Atom count

68 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-09

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned