Structural Complex
Chemical ID: A1EJB
IUPAC Name: (S)-2,2'-(5,5,9,9-tetraoxido-2,12,17-trioxo-11-oxa-5,9-dithia-3,6,8-triaza-1(2,1)-pyrrolidina-7(1,4)-naphthalena-4(1,4),10(1,3)-dibenzenacycloheptadecaphane-6,8-diyl)diacetamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCCCC(=O)N2CCC[C@H]2C(=O)Nc2ccc(cc2)S(=O)(=O)Nc2ccc(c3ccccc23)NS(=O)(=O)c2cccc(c2)O1
InChI: InChI=1S/C33H32N4O8S2/c38-31-12-3-4-13-32(39)45-23-7-5-8-25(21-23)47(43,44)36-29-19-18-28(26-9-1-2-10-27(26)29)35-46(41,42)24-16-14-22(15-17-24)34-33(40)30-11-6-20-37(30)31/h1-2,5,7-10,14-19,21,30,35-36H,3-4,6,11-13,20H2,(H,34,40)/t30-/m0/s1
InChI Key: YVHANWINWJHNMU-PMERELPUSA-N
Physiochemical Descriptor:
Formula: C37 H38 N6 O10 S2
Molecular weight: 790.862
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 3
Rotatable Bonds: 4
Heavy Atoms: 55
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C37H38N6O10S2/c38-33(44)22-42-30-18-19-31(29-10-2-1-9-28(29)30)43(23-34(39)45)55(51,52)27-8-5-7-25(21-27)53-36(47)13-4-3-12-35(46)41-20-6-11-32(41)37(48)40-24-14-16-26(17-15-24)54(42,49)50/h1-2,5,7-10,14-19,21,32H,3-4,6,11-13,20,22-23H2,(H2,38,44)(H2,39,45)(H,40,48)/t32-/m0/s1
InChIKey InChI 1.06 TWLTUMVIWMYQNU-YTTGMZPUSA-N
SMILES_CANONICAL CACTVS 3.385 NC(=O)CN1c2ccc(N(CC(N)=O)[S](=O)(=O)c3cccc(OC(=O)CCCCC(=O)N4CCC[C@H]4C(=O)Nc5ccc(cc5)[S]1(=O)=O)c3)c6ccccc26
SMILES CACTVS 3.385 NC(=O)CN1c2ccc(N(CC(N)=O)[S](=O)(=O)c3cccc(OC(=O)CCCCC(=O)N4CCC[CH]4C(=O)Nc5ccc(cc5)[S]1(=O)=O)c3)c6ccccc26
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c3ccc2N(S(=O)(=O)c4cccc(c4)OC(=O)CCCCC(=O)N5CCC[C@H]5C(=O)Nc6ccc(cc6)S(=O)(=O)N3CC(=O)N)CC(=O)N
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c3ccc2N(S(=O)(=O)c4cccc(c4)OC(=O)CCCCC(=O)N5CCCC5C(=O)Nc6ccc(cc6)S(=O)(=O)N3CC(=O)N)CC(=O)N
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