Structural Complex
Chemical ID: A1I1I
IUPAC Name: 4-[4-[4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-~{N}-(1-benzothiophen-5-yl)-1-methyl-pyrrole-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCOc1ccc2c(c1)N=C[C@@H]1CCCN1C2=O)Nc1ccc(-c2c[nH]c(C(=O)Nc3ccc4sccc4c3)c2)cc1
InChI: InChI=1S/C35H31N5O4S/c41-33(4-2-15-44-28-10-11-29-30(19-28)37-21-27-3-1-14-40(27)35(29)43)38-25-7-5-22(6-8-25)24-18-31(36-20-24)34(42)39-26-9-12-32-23(17-26)13-16-45-32/h5-13,16-21,27,36H,1-4,14-15H2,(H,38,41)(H,39,42)/t27-/m0/s1
InChI Key: WTJQBNSMQWIGBI-MHZLTWQESA-N
Physiochemical Descriptor:
Formula: C37 H35 N5 O5 S
Molecular weight: 661.769
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 12
Heavy Atoms: 48
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-[4-[4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-~{N}-(1-benzothiophen-5-yl)-1-methyl-pyrrole-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C37H35N5O5S/c1-41-22-25(18-31(41)36(44)40-27-11-12-34-24(17-27)13-16-48-34)23-7-9-26(10-8-23)39-35(43)6-4-15-47-33-20-30-29(19-32(33)46-2)37(45)42-14-3-5-28(42)21-38-30/h7-13,16-22,28H,3-6,14-15H2,1-2H3,(H,39,43)(H,40,44)
InChIKey InChI 1.06 RHYKGQSILIHTTJ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc7sccc7c6
SMILES CACTVS 3.385 COc1cc2C(=O)N3CCC[CH]3C=Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc7sccc7c6
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cn1cc(cc1C(=O)Nc2ccc3c(c2)ccs3)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7C=N6
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cc1C(=O)Nc2ccc3c(c2)ccs3)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCCC7C=N6
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