PRD_002490

Summary

Program	Version	Name
ACDLabs	12.01	{(3R,11S,17R,20R,22S,25aS)-11-(4-carbamimidamidobutyl)-3-carbamoyl-20-[(1H-indol-3-yl)methyl]-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl}acetic acid
OpenEye OEToolkits	2.0.7	2-[(3~{S},6~{S},12~{S},20~{R},23~{S})-20-aminocarbonyl-12-(4-carbamimidamidobutyl)-3-(1~{H}-indol-3-ylmethyl)-2,5,8,11,14,22-hexakis(oxidanylidene)-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(=O)C1CSSCCC(=O)NC(CCCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2c[NH]c3ccccc32)C(=O)N2CCCC2C(=O)N1
InChI	InChI	1.06	InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1
InChIKey	InChI	1.06	CZKPOZZJODAYPZ-LROMGURASA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=N)NCCCC[C@@H]1NC(=O)CCSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(N)=O
SMILES	CACTVS	3.385	NC(=N)NCCCC[CH]1NC(=O)CCSSC[CH](NC(=O)[CH]2CCCN2C(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](CC(O)=O)NC(=O)CNC1=O)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\N)/NCCCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CSSCCC(=O)N1)C(=O)N)Cc3c[nH]c4c3cccc4)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)CC3C(=O)N4CCCC4C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)CC(=O)O)CCCCNC(=N)N)C(=O)N