PRD_001159

Summary

Program	Version	Name
ACDLabs	12.01	1-{6-[(5-phenylpentanoyl)amino]hexanoyl}-L-prolyl-L-leucyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-seryl-O-phosphono-L-threonyl-L-methioninamide
OpenEye OEToolkits	1.7.6	[(2R,3S)-4-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-[6-(5-phenylpentanoylamino)hexanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]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)NC(C(=O)N)CCSC)C(OP(=O)(O)O)C)CO)Cc1[nH+]cnc1)CC(C)C)C3N(C(=O)CCCCCNC(=O)CCCCc2ccccc2)CCC3
InChI	InChI	1.03	InChI=1S/C46H73N10O13PS/c1-29(2)24-34(53-45(64)37-17-13-22-56(37)39(59)19-9-6-12-21-49-38(58)18-11-10-16-31-14-7-5-8-15-31)42(61)52-35(25-32-26-48-28-50-32)43(62)54-36(27-57)44(63)55-40(30(3)69-70(66,67)68)46(65)51-33(41(47)60)20-23-71-4/h5,7-8,14-15,26,28-30,33-37,40,57H,6,9-13,16-25,27H2,1-4H3,(H2,47,60)(H,48,50)(H,49,58)(H,51,65)(H,52,61)(H,53,64)(H,54,62)(H,55,63)(H2,66,67,68)/p+1/t30-,33+,34+,35+,36+,37?,40-/m1/s1
InChIKey	InChI	1.03	KSZPMZKJSPZPQM-RCYAYBIGSA-O
SMILES_CANONICAL	CACTVS	3.385	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CCCCCNC(=O)CCCCc3ccccc3)[C@@H](C)O[P](O)(O)=O)C(N)=O
SMILES	CACTVS	3.385	CSCC[CH](NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)[CH](CC(C)C)NC(=O)[CH]2CCCN2C(=O)CCCCCNC(=O)CCCCc3ccccc3)[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[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CCCCCNC(=O)CCCCc3ccccc3)OP(=O)(O)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)NC(CO)C(=O)NC(C(C)OP(=O)(O)O)C(=O)NC(CCSC)C(=O)N)NC(=O)C2CCCN2C(=O)CCCCCNC(=O)CCCCc3ccccc3