ISDA: 2ZHR

PRD_000290

Structural Complex

Chemical ID: PRD_000290

IUPAC Name: BETA-SECRETASE INHIBITOR OM99-2

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C41 H64 N8 O14

Molecular weight: 892.992

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-{(2S,4R,5S)-5-[(L-alpha-glutamyl-L-valyl-L-asparaginyl)amino]-4-hydroxy-2,7-dimethyloctanoyl}-L-alanyl-L-alpha-glutamyl-L-phenylalanine
OpenEye OEToolkits	1.7.6	(4S)-4-azanyl-5-[[(2S)-1-[[(2S)-4-azanyl-1-[[(4S,5R,7R)-2,7-dimethyl-5-oxidanyl-8-[[(2S)-1-[[(2S)-5-oxidanyl-1,5-bis(oxidanylidene)-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-8-oxidanylidene-octan-4-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC(N)C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CCC(=O)O)C)C)CC(=O)N)C(C)C
InChI	InChI	1.03	InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23-,25-,26-,27-,28-,29-,30+,34-/m0/s1
InChIKey	InChI	1.03	NIOCOJFPGCXNKL-BVPCVMAASA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
SMILES	CACTVS	3.370	CC(C)C[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](NC(=O)[CH](N)CCC(O)=O)C(C)C)[CH](O)C[CH](C)C(=O)N[CH](C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc1ccccc1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](C[C@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(C(CC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)N

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL78946
PubChem	445649
SureChEMBL	8270024