ISDA: 3RQ7

Structural Complex

Chemical ID: PRD_000794

IUPAC Name: C6H5(CH2)8-derivatized peptide inhibitor

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C40 H63 N8 O11 P

Molecular weight: 862.949

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-acetyl-L-prolyl-L-leucyl-3-(8-phenyloctyl)-L-histidyl-L-seryl-O-phosphono-L-threoninamide
OpenEye OEToolkits	1.7.6	[(2R,3S)-4-azanyl-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butan-2-yl] dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(OP(=O)(O)O)C)CO)Cc1cncn1CCCCCCCCc2ccccc2)CC(C)C)C3N(C(=O)C)CCC3
InChI	InChI	1.03	InChI=1S/C40H63N8O11P/c1-26(2)21-31(44-40(55)34-18-14-20-48(34)28(4)50)37(52)43-32(38(53)45-33(24-49)39(54)46-35(36(41)51)27(3)59-60(56,57)58)22-30-23-42-25-47(30)19-13-8-6-5-7-10-15-29-16-11-9-12-17-29/h9,11-12,16-17,23,25-27,31-35,49H,5-8,10,13-15,18-22,24H2,1-4H3,(H2,41,51)(H,43,52)(H,44,55)(H,45,53)(H,46,54)(H2,56,57,58)/t27-,31+,32+,33+,34-,35-/m1/s1
InChIKey	InChI	1.03	ZDQJNYLFGPXANH-VVCQYRRXSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc2cncn2CCCCCCCCc3ccccc3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O[P](O)(O)=O)C(N)=O
SMILES	CACTVS	3.370	CC(C)C[CH](NC(=O)[CH]1CCCN1C(C)=O)C(=O)N[CH](Cc2cncn2CCCCCCCCc3ccccc3)C(=O)N[CH](CO)C(=O)N[CH]([CH](C)O[P](O)(O)=O)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)C)OP(=O)(O)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(C(=O)NC(Cc1cncn1CCCCCCCCc2ccccc2)C(=O)NC(CO)C(=O)NC(C(C)OP(=O)(O)O)C(=O)N)NC(=O)C3CCCN3C(=O)C

Chemical Database Mapping