ISDA: 1QZ0

PRD_000275

Structural Complex

Chemical ID: PRD_000275

IUPAC Name: Ac-DADE-F(2)Pmp-L-NH(2)

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C32 H46 F2 N7 O15 P

Molecular weight: 837.716

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	alpha-aspartylalanyl-L-alpha-aspartyl-L-alpha-glutamyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-L-leucinamide
OpenEye OEToolkits	1.7.6	(4S)-5-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-[4-[bis(fluoranyl)-phosphono-methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC(N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(C)C)Cc1ccc(cc1)C(F)(F)P(=O)(O)O)CCC(=O)O)CC(=O)O)C
InChI	InChI	1.03	InChI=1S/C32H46F2N7O15P/c1-14(2)10-20(26(36)48)39-30(52)21(11-16-4-6-17(7-5-16)32(33,34)57(54,55)56)41-29(51)19(8-9-23(42)43)38-31(53)22(13-25(46)47)40-27(49)15(3)37-28(50)18(35)12-24(44)45/h4-7,14-15,18-22H,8-13,35H2,1-3H3,(H2,36,48)(H,37,50)(H,38,53)(H,39,52)(H,40,49)(H,41,51)(H,42,43)(H,44,45)(H,46,47)(H2,54,55,56)/t15?,18?,19-,20?,21-,22-/m0/s1
InChIKey	InChI	1.03	NKFDKTIYJICXQQ-RZEGHKJVSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)C(C)NC(=O)C(N)CC(O)=O)C(N)=O
SMILES	CACTVS	3.370	CC(C)C[CH](NC(=O)[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)C(C)NC(=O)C(N)CC(O)=O)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC(=O)O)N
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(C(=O)N)NC(=O)C(Cc1ccc(cc1)C(F)(F)P(=O)(O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)N