Structural Complex
Chemical ID: A1B9W
IUPAC Name: 5'-S-(3-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}propyl)-5'-thioadenosine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(-c2cccc(CNCCCSC[C@@H]3CC[C@H](n4cnc5cncnc54)O3)c2)cc1
InChI: InChI=1S/C26H29N5OS/c1-2-7-21(8-3-1)22-9-4-6-20(14-22)15-27-12-5-13-33-17-23-10-11-25(32-23)31-19-30-24-16-28-18-29-26(24)31/h1-4,6-9,14,16,18-19,23,25,27H,5,10-13,15,17H2/t23-,25+/m0/s1
InChI Key: RGZUOUUMVQQWJP-UKILVPOCSA-N
Physiochemical Descriptor:
Formula: C26 H29 Cl N6 O3 S
Molecular weight: 541.065
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 4
Rotatable Bonds: 13
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 5'-S-(3-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}propyl)-5'-thioadenosine
OpenEye OEToolkits 3.1.0.0 (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[3-[[3-(4-chlorophenyl)phenyl]methylamino]propylsulfanylmethyl]oxolane-3,4-diol
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Clc1ccc(cc1)c1cccc(c1)CNCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChI InChI 1.06 InChI=1S/C26H29ClN6O3S/c27-19-7-5-17(6-8-19)18-4-1-3-16(11-18)12-29-9-2-10-37-13-20-22(34)23(35)26(36-20)33-15-32-21-24(28)30-14-31-25(21)33/h1,3-8,11,14-15,20,22-23,26,29,34-35H,2,9-10,12-13H2,(H2,28,30,31)/t20-,22-,23-,26-/m1/s1
InChIKey InChI 1.06 FHYIZIPPSUZZSB-HUBRGWSESA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNCc4cccc(c4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCNCc4cccc(c4)c5ccc(Cl)cc5)[CH](O)[CH]3O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1cc(cc(c1)c2ccc(cc2)Cl)CNCCCSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(cc(c1)c2ccc(cc2)Cl)CNCCCSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL5614181
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