Structural Complex
Chemical ID: A1LY0
IUPAC Name: SHD931
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCCCCOc2ccc(cc2)C2=N[C@@H](CC(=O)NCCCCCC[C@@H](c3ccc(-c4cncs4)cc3)NC(=O)[C@@H]3CCCN3C(=O)CN1)c1nncn1-c1sccc12
InChI: InChI=1S/C45H51N9O5S2/c55-39-11-5-3-7-23-59-33-18-16-32(17-19-33)42-34-20-24-60-45(34)54-28-49-52-43(54)36(50-42)25-40(56)47-21-6-2-1-4-9-35(30-12-14-31(15-13-30)38-26-46-29-61-38)51-44(58)37-10-8-22-53(37)41(57)27-48-39/h12-20,24,26,28-29,35-37H,1-11,21-23,25,27H2,(H,47,56)(H,48,55)(H,51,58)/t35-,36-,37-/m0/s1
InChI Key: AGTMEJDTKHUNDV-FSEITFBQSA-N
Physiochemical Descriptor:
Formula: C53 H67 N9 O6 S2
Molecular weight: 990.286
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 4
Rotatable Bonds: 7
Heavy Atoms: 70
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C53H67N9O6S2/c1-31-33(3)70-52-45(31)46-36-21-23-39(24-22-36)68-26-14-10-12-16-43(64)58-48(53(5,6)7)51(67)61-29-38(63)27-42(61)50(66)57-40(35-17-19-37(20-18-35)47-32(2)55-30-69-47)15-11-8-9-13-25-54-44(65)28-41(56-46)49-60-59-34(4)62(49)52/h17-24,30,38,40-42,48,63H,8-16,25-29H2,1-7H3,(H,54,65)(H,57,66)(H,58,64)/t38-,40+,41+,42+,48-/m1/s1
InChIKey InChI 1.06 YABHYBSKVQYRGI-SVRJHHFNSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1sc2n3c(C)nnc3[C@@H]4CC(=O)NCCCCCC[C@H](NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H](NC(=O)CCCCCOc6ccc(cc6)C(=N4)c2c1C)C(C)(C)C)c7ccc(cc7)c8scnc8C
SMILES CACTVS 3.385 Cc1sc2n3c(C)nnc3[CH]4CC(=O)NCCCCCC[CH](NC(=O)[CH]5C[CH](O)CN5C(=O)[CH](NC(=O)CCCCCOc6ccc(cc6)C(=N4)c2c1C)C(C)(C)C)c7ccc(cc7)c8scnc8C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(sc-2c1C3=N[C@@H](CC(=O)NCCCCCC[C@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC(=O)CCCCCOc5ccc3cc5)C(C)(C)C)O)c6ccc(cc6)c7c(ncs7)C)c8n2c(nn8)C)C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc-2c1C3=NC(CC(=O)NCCCCCCC(NC(=O)C4CC(CN4C(=O)C(NC(=O)CCCCCOc5ccc3cc5)C(C)(C)C)O)c6ccc(cc6)c7c(ncs7)C)c8n2c(nn8)C)C
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