ISDA: 3U8O

Structural Complex

Chemical ID: PRD_000940

IUPAC Name: D-PHE-PRO-D-ARG-D-THR DERIVED DIRECT THROMBIN INHIBITOR

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C24 H39 N8 O5

Molecular weight: 519.617

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-D-threoninamide
OpenEye OEToolkits	1.7.6	[azanyl-[[(4R)-5-[[(2R,3S)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-[[(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentyl]amino]methylidene]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C(=O)NC(C(=O)N)C(O)C)CCCNC(=[NH2+])\N)C2N(C(=O)C(N)Cc1ccccc1)CCC2
InChI	InChI	1.03	InChI=1S/C24H38N8O5/c1-14(33)19(20(26)34)31-21(35)17(9-5-11-29-24(27)28)30-22(36)18-10-6-12-32(18)23(37)16(25)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,33H,5-6,9-13,25H2,1H3,(H2,26,34)(H,30,36)(H,31,35)(H4,27,28,29)/p+1/t14-,16-,17-,18+,19-/m1/s1
InChIKey	InChI	1.03	DQDTXGOXVWFJHV-RXABAKJHSA-O
SMILES_CANONICAL	CACTVS	3.370	C[C@@H](O)[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc2ccccc2)C(N)=O
SMILES	CACTVS	3.370	C[CH](O)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]1CCCN1C(=O)[CH](N)Cc2ccccc2)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H]([C@H](C(=O)N)NC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C(C(=O)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)N)O

Chemical Database Mapping

Database	Reference ID
PubChem	56965929