ISDA: 6VY8

Structural Complex

Chemical ID: PRD_002375

IUPAC Name: cyclic trypsin inhibitor

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C69 H109 N21 O18

Molecular weight: 1520.734

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C69H107N21O18/c1-6-36(3)53-64(104)79-43-30-40-32-75-86-90(40)34-46(81-57(97)41(20-13-25-73-69(71)72)76-51(93)33-74-56(96)44(31-52(94)95)78-62(102)48-21-14-26-87(48)66(106)45(80-59(43)99)29-39-17-9-8-10-18-39)60(100)85-55(38(5)92)65(105)77-42(19-11-12-24-70)58(98)82-47(35-91)61(101)84-54(37(4)7-2)68(108)89-28-16-23-50(89)67(107)88-27-15-22-49(88)63(103)83-53/h8-10,17-18,32,36-38,41-50,53-55,75,86,91-92H,6-7,11-16,19-31,33-35,70H2,1-5H3,(H,74,96)(H,76,93)(H,77,105)(H,78,102)(H,79,104)(H,80,99)(H,81,97)(H,82,98)(H,83,103)(H,84,101)(H,85,100)(H,94,95)(H4,71,72,73)/p+2/t36-,37-,38+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,53-,54-,55-/m0/s1
InChIKey	InChI	1.06	ZRUDXQUQJJZCBN-IIVNPMBJSA-P
SMILES_CANONICAL	CACTVS	3.385	CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H]4CN5NNC=C5C[C@H](NC1=O)C(=O)N[C@@H](Cc6ccccc6)C(=O)N7CCC[C@H]7C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N4)[C@@H](C)O)[C@@H](C)CC
SMILES	CACTVS	3.385	CC[CH](C)[CH]1NC(=O)[CH]2CCCN2C(=O)[CH]3CCCN3C(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](NC(=O)[CH]4CN5NNC=C5C[CH](NC1=O)C(=O)N[CH](Cc6ccccc6)C(=O)N7CCC[CH]7C(=O)N[CH](CC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N4)[CH](C)O)[CH](C)CC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@H](C)[C@H]1C(=O)N[C@H]2CC3=CNNN3C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N1)[C@@H](C)CC)CO)CCCC[NH3+])[C@@H](C)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC2=O)Cc7ccccc7)CC(=O)O)CCCNC(=[NH2+])N
SMILES	OpenEye OEToolkits	2.0.7	CCC(C)C1C(=O)NC2CC3=CNNN3CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N1)C(C)CC)CO)CCCC[NH3+])C(C)O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C6CCCN6C(=O)C(NC2=O)Cc7ccccc7)CC(=O)O)CCCNC(=[NH2+])N