0G6/PRD_000020

D-Phe-Pro-Arg-CH2Cl

Created:	2008-09-14
Last modified:	2024-09-27

0G6/PRD_000020 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1SHH.

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Chemical Details
Formal Charge	1
Atom Count	65
Chiral Atom Count	4
Bond Count	66
Aromatic Bond Count	6

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Chemical Component Summary
Name	D-Phe-Pro-Arg-CH2Cl
Synonyms	PPACK
Systematic Name (OpenEye OEToolkits)	[azanyl-[[(4S,5S)-4-[[(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-6-chloranyl-5-oxidanyl-hexyl]amino]methylidene]azanium
Formula	C₂₁ H₃₄ Cl N₆ O₃
Molecular Weight	453.986
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)C2N(C(=O)C(N)Cc1ccccc1)CCC2
SMILES	CACTVS	3.370	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)N
Canonical SMILES	CACTVS	3.370	N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O)N
InChI	InChI	1.03	InChI=1S/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+,18-/m1/s1
InChIKey	InChI	1.03	DVFLYEYCMMLBTQ-VSZNYVQBSA-O

Drug Info: DrugBank

DrugBank ID	DB06841
Name	[(2R)-1-[(2S)-2-[[(2S,3S)-1-Chloro-6-(diaminomethylideneamino)-2-hydroxyhexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]azanium
Groups	experimental
Synonyms	[(2R)-1-[(2S)-2-[[(2S,3S)-1-Chloro-6-(diaminomethylideneamino)-2-hydroxyhexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]azanium

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Prothrombin	MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEE...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682