Structural Complex
Chemical ID: A1JSK
IUPAC Name: (43S,Z)-25-chloro-23-methyl-3-oxa-1(7,2)-thieno[3,2-b]pyridina-4(3,1)-piperidina-11(1,3)-imidazolidina-2(1,2)-benzenacyclododecaphan-7-ene-112,114-dione
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CN2CC/C=C/CCN3CCC[C@@H](C3)Oc3ccccc3-c3ccnc4cc(sc34)CN1C2=O
InChI: InChI=1S/C28H30N4O3S/c33-26-19-31-15-6-2-1-5-13-30-14-7-8-20(17-30)35-25-10-4-3-9-22(25)23-11-12-29-24-16-21(36-27(23)24)18-32(26)28(31)34/h1-4,9-12,16,20H,5-8,13-15,17-19H2/b2-1+/t20-/m0/s1
InChI Key: MWWJOJIBODYAPR-ZGTHZTNPSA-N
Physiochemical Descriptor:
Formula: C29 H31 Cl N4 O3 S
Molecular weight: 551.099
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 0
Rotatable Bonds: 1
Heavy Atoms: 38
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C29H31ClN4O3S/c1-19-13-20(30)14-24-23-8-9-31-25-15-22(38-28(23)25)17-34-26(35)18-33(29(34)36)12-5-3-2-4-10-32-11-6-7-21(16-32)37-27(19)24/h2-3,8-9,13-15,21H,4-7,10-12,16-18H2,1H3/b3-2+/t21-/m0/s1
InChIKey InChI 1.06 HTHDABYQDJRKLZ-ATKOVBFVSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cc(Cl)cc2c1O[C@H]3CCC[N@](CC\C=C\CC[N@]4CC(=O)[N@](Cc5sc6c(c5)nccc26)C4=O)C3
SMILES CACTVS 3.385 Cc1cc(Cl)cc2c1O[CH]3CCC[N](CCC=CCC[N]4CC(=O)[N](Cc5sc6c(c5)nccc26)C4=O)C3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1cc(cc-2c1O[C@H]3CCC[N@@](C3)CC/C=C/CCN4CC(=O)N(C4=O)Cc5cc6c(c2ccn6)s5)Cl
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc-2c1OC3CCCN(C3)CCC=CCCN4CC(=O)N(C4=O)Cc5cc6c(c2ccn6)s5)Cl
Chemical Database Mapping
Database Reference ID
PubChem 178273425
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