Structural Complex
Chemical ID: P8Q
IUPAC Name: (S)-N1-(4-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)phenyl)-N8-hydroxyoctanediamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(C[C@@H]1N=C(c2ccccc2)c2ccsc2-n2cnnc21)Nc1ccccc1
InChI: InChI=1S/C22H17N5OS/c28-19(24-16-9-5-2-6-10-16)13-18-21-26-23-14-27(21)22-17(11-12-29-22)20(25-18)15-7-3-1-4-8-15/h1-12,14,18H,13H2,(H,24,28)/t18-/m0/s1
InChI Key: PZFCMBRBHASKJU-SFHVURJKSA-N
Physiochemical Descriptor:
Formula: C33 H36 Cl N7 O4 S
Molecular weight: 662.201
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 4
Rotatable Bonds: 16
Heavy Atoms: 46
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]phenyl]-~{N}'-oxidanyl-octanediamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C33H36ClN7O4S/c1-19-20(2)46-33-30(19)31(22-10-12-23(34)13-11-22)37-26(32-39-38-21(3)41(32)33)18-29(44)36-25-16-14-24(15-17-25)35-27(42)8-6-4-5-7-9-28(43)40-45/h10-17,26,45H,4-9,18H2,1-3H3,(H,35,42)(H,36,44)(H,40,43)/t26-/m0/s1
InChIKey InChI 1.03 CKKMTTRRFWJCCL-SANMLTNESA-N
SMILES_CANONICAL CACTVS 3.385 Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C
SMILES CACTVS 3.385 Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)NC(=O)CCCCCCC(=O)NO)c5ccc(cc5)Cl)C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)NC(=O)CCCCCCC(=O)NO)c5ccc(cc5)Cl)C
Chemical Database Mapping
Database Reference ID
PubChem 146035918
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