Structural Complex
Chemical ID: A1J6R
IUPAC Name: ~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-8-[[4-[[(2~{S})-1,4,7,10-tetrakis(2-azanyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]octanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCCCCCNC(=S)Nc1ccc(C[C@H]2CNCCNCCNCCN2)cc1)Nc1nncs1
InChI: InChI=1S/C26H43N9OS2/c36-24(34-26-35-32-20-38-26)6-4-2-1-3-5-11-31-25(37)33-22-9-7-21(8-10-22)18-23-19-29-15-14-27-12-13-28-16-17-30-23/h7-10,20,23,27-30H,1-6,11-19H2,(H2,31,33,37)(H,34,35,36)/t23-/m0/s1
InChI Key: LEVIUZAWSRHFRS-QHCPKHFHSA-N
Physiochemical Descriptor:
Formula: C34 H56 N14 O7 S3
Molecular weight: 869.093
Hydrogen Bond Acceptor: 15
Hydrogen Bond Donor: 8
Rotatable Bonds: 22
Heavy Atoms: 58
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-8-[[4-[[(2~{S})-1,4,7,10-tetrakis(2-azanyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]octanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C34H56N14O7S3/c35-27(49)20-45-12-13-46(21-28(36)50)16-17-48(23-30(38)52)26(19-47(15-14-45)22-29(37)51)18-24-7-9-25(10-8-24)41-32(56)40-11-5-3-1-2-4-6-31(53)42-33-43-44-34(57-33)58(39,54)55/h7-10,26H,1-6,11-23H2,(H2,35,49)(H2,36,50)(H2,37,51)(H2,38,52)(H2,39,54,55)(H2,40,41,56)(H,42,43,53)/t26-/m0/s1
InChIKey InChI 1.06 YKQZLPSQSBTLEK-SANMLTNESA-N
SMILES_CANONICAL CACTVS 3.385 NC(=O)CN1CCN(CCN(CC(N)=O)[C@H](CN(CC1)CC(N)=O)Cc2ccc(NC(=S)NCCCCCCCC(=O)Nc3sc(nn3)[S](N)(=O)=O)cc2)CC(N)=O
SMILES CACTVS 3.385 NC(=O)CN1CCN(CCN(CC(N)=O)[CH](CN(CC1)CC(N)=O)Cc2ccc(NC(=S)NCCCCCCCC(=O)Nc3sc(nn3)[S](N)(=O)=O)cc2)CC(N)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(ccc1C[C@H]2CN(CCN(CCN(CCN2CC(=O)N)CC(=O)N)CC(=O)N)CC(=O)N)NC(=S)NCCCCCCCC(=O)Nc3nnc(s3)S(=O)(=O)N
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CC2CN(CCN(CCN(CCN2CC(=O)N)CC(=O)N)CC(=O)N)CC(=O)N)NC(=S)NCCCCCCCC(=O)Nc3nnc(s3)S(=O)(=O)N
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