1BH

N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL

Created:	1999-07-08
Last modified:	2024-09-27

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1 entries where 1BH is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	4
Bond Count	69
Aromatic Bond Count	12

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Chemical Component Summary
Name	N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL
Systematic Name (OpenEye OEToolkits)	phenylmethyl N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-phenyl-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-propan-2-yl]carbamate
Formula	C₂₆ H₃₃ N₃ O₅
Molecular Weight	467.557
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(Cc1ccccc1)C(O)C)C3N(C(=O)C(NC(=O)OCc2ccccc2)C)CCC3
SMILES	CACTVS	3.341	C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)[CH](C)NC(=O)OCc3ccccc3
SMILES	OpenEye OEToolkits	1.5.0	CC(C(Cc1ccccc1)NC(=O)C2CCCN2C(=O)C(C)NC(=O)OCc3ccccc3)O
Canonical SMILES	CACTVS	3.341	C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)OCc3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)OCc3ccccc3)O
InChI	InChI	1.03	InChI=1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1
InChIKey	InChI	1.03	MACLRJNEKXUAJK-YDLSIGKMSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB06886
Name	N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL
Groups	experimental
Synonyms	N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Subtilisin DY	AQTVPYGIPLIKADKVQAQGYKGANVKVGIIDTGIAASHTDLKVVGGASF...	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