ISDA: 2R9B

Structural Complex

Chemical ID: PRD_000306

IUPAC Name: KPFS-(CH2-NH)-LQF peptidomimetic inhibitor of PfPM1

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C49 H77 N10 O10

Molecular weight: 966.197

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(5S)-5-amino-6-[(2R)-2-{[(2S,5R,8S,11R,14S,17R)-5-(3-amino-3-oxopropyl)-2-carboxy-14-(hydroxymethyl)-8,11-bis(2-methylpropyl)-4,7,13,16-tetraoxo-1,18-diphenyl-3,6,9,12,15-pentaazaoctadecan-17-yl]carbamoyl}pyrrolidin-1-yl]-6-oxohexan-1-aminium (non-preferred name)
OpenEye OEToolkits	1.7.6	[(5S)-5-azanyl-6-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1,5-bis(oxidanylidene)-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxidanylidene-hexyl]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C(=O)NC(C(=O)NC(CC(C)C)CNC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CCC(=O)N)CC(C)C)CO)Cc2ccccc2)C3N(C(=O)C(N)CCCC[NH3+])CCC3
InChI	InChI	1.03	InChI=1S/C49H76N10O10/c1-30(2)24-34(28-53-37(25-31(3)4)44(63)55-36(20-21-42(52)61)43(62)57-39(49(68)69)27-33-16-9-6-10-17-33)54-46(65)40(29-60)58-45(64)38(26-32-14-7-5-8-15-32)56-47(66)41-19-13-23-59(41)48(67)35(51)18-11-12-22-50/h5-10,14-17,30-31,34-41,53,60H,11-13,18-29,50-51H2,1-4H3,(H2,52,61)(H,54,65)(H,55,63)(H,56,66)(H,57,62)(H,58,64)(H,68,69)/p+1
InChIKey	InChI	1.03	BUPNOZSDCJWABK-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.370	CC(C)C[C@@H](CN[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](N)CCCC[NH3+]
SMILES	CACTVS	3.370	CC(C)C[CH](CN[CH](CC(C)C)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](Cc1ccccc1)C(O)=O)NC(=O)[CH](CO)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH]3CCCN3C(=O)[CH](N)CCCC[NH3+]
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)C[C@@H](CN[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCC[NH3+])N
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(CNC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(Cc1ccccc1)C(=O)O)NC(=O)C(CO)NC(=O)C(Cc2ccccc2)NC(=O)C3CCCN3C(=O)C(CCCC[NH3+])N