ISDA: 3MGN

PRD_000779

Structural Complex

Chemical ID: PRD_000779

IUPAC Name: D-PEPTIDE INHIBITOR PIE71

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C89 H127 N22 O20 S2

Molecular weight: 1889.226

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C89H126N22O20S2/c1-47(2)36-61(75(91)118)102-82(125)66(41-73(116)117)106-84(127)67-45-132-133-46-68(108-86(129)74(49(5)6)109-83(126)63(38-51-20-9-8-10-21-51)99-71(113)44-97-76(119)58(98-50(7)112)26-15-16-32-90)87(130)111-35-19-29-70(111)88(131)110-34-18-28-69(110)85(128)101-60(30-31-72(114)115)78(121)105-64(39-52-42-95-56-24-13-11-22-54(52)56)80(123)100-59(27-17-33-94-89(92)93)77(120)104-65(40-53-43-96-57-25-14-12-23-55(53)57)81(124)103-62(37-48(3)4)79(122)107-67/h8-14,20-25,42-43,47-49,58-70,74,95-96H,15-19,26-41,44-46,90H2,1-7H3,(H2,91,118)(H,97,119)(H,98,112)(H,99,113)(H,100,123)(H,101,128)(H,102,125)(H,103,124)(H,104,120)(H,105,121)(H,106,127)(H,107,122)(H,108,129)(H,109,126)(H,114,115)(H,116,117)(H4,92,93,94)/p+1/t58?,59?,60-,61?,62-,63-,64-,65+,66+,67-,68-,69-,70+,74-/m1/s1
InChIKey	InChI	1.03	KCBDUYSLPOQWML-NDRGEVRASA-O
SMILES_CANONICAL	CACTVS	3.370	CC(C)C[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)C(CCCCN)NC(C)=O)C(C)C)C(=O)N3CCC[C@@H]3C(=O)N4CCC[C@@H]4C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc7c[nH]c8ccccc78)C(=O)N[C@H](CC(C)C)C(=O)N1)C(N)=O
SMILES	CACTVS	3.370	CC(C)C[CH](NC(=O)[CH](CC(O)=O)NC(=O)[CH]1CSSC[CH](NC(=O)[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)CNC(=O)C(CCCCN)NC(C)=O)C(C)C)C(=O)N3CCC[CH]3C(=O)N4CCC[CH]4C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc5c[nH]c6ccccc56)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc7c[nH]c8ccccc78)C(=O)N[CH](CC(C)C)C(=O)N1)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)C[C@@H]1C(=O)N[C@H](CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@@H]3C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)Cc4c[nH]c5c4cccc5)CCCNC(=[NH2+])N)Cc6c[nH]c7c6cccc7)CCC(=O)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc8ccccc8)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC1C(=O)NC(CSSCC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)Cc4c[nH]c5c4cccc5)CCCNC(=[NH2+])N)Cc6c[nH]c7c6cccc7)CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(Cc8ccccc8)NC(=O)CNC(=O)C(CCCCN)NC(=O)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)N