A1IK8

Summary

Name:	(3Z)-18-(4-aminocyclohexyl)-7-chloro-10-hydroxy-2,2-dioxo-21-[[(3S)-pyrrolidin-3-yl]amino]-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one
Formula:	C28 H36 Cl N7 O4 S2
Formal charge:	0
Formula weight:	634.213 Da
Component type:	non-polymer
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H36ClN7O4S2/c29-22-8-9-23(37)24-25(22)41-28-34-42(39,40)20-14-21(26(32-16-20)33-18-10-11-31-15-18)27(38)35(12-2-1-3-13-36(24)28)19-6-4-17(30)5-7-19/h8-9,14,16-19,31,37H,1-7,10-13,15,30H2,(H,32,33)/b34-28-/t17-,18-,19+/m0/s1
InChIKey	InChI	1.06	GUJRHTGNXZSKIK-AOZLEVJBSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H]1CC[C@H](CC1)N2CCCCCN3C(=N[S](=O)(=O)c4cnc(N[C@H]5CCNC5)c(c4)C2=O)Sc6c(Cl)ccc(O)c36
SMILES	CACTVS	3.385	N[CH]1CC[CH](CC1)N2CCCCCN3C(=N[S](=O)(=O)c4cnc(N[CH]5CCNC5)c(c4)C2=O)Sc6c(Cl)ccc(O)c36
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1O)N\3CCCCCN(C(=O)c4cc(cnc4N[C@H]5CCNC5)S(=O)(=O)/N=C3\S2)C6CCC(CC6)N)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1O)N3CCCCCN(C(=O)c4cc(cnc4NC5CCNC5)S(=O)(=O)N=C3S2)C6CCC(CC6)N)Cl