Structural Complex
Chemical ID: A1DBR
IUPAC Name: 2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(4-{[2-(9H-pyrido[2,3-b]indol-9-yl)acetamido]methyl}phenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cn1c2ccccc2c2cccnc21)NCc1ccc(CNC(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1
InChI: InChI=1S/C35H30N6O5/c42-30-14-13-29(34(45)39-30)41-19-24-16-23(11-12-25(24)35(41)46)33(44)38-18-22-9-7-21(8-10-22)17-37-31(43)20-40-28-6-2-1-4-26(28)27-5-3-15-36-32(27)40/h1-12,15-16,29H,13-14,17-20H2,(H,37,43)(H,38,44)(H,39,42,45)/t29-/m0/s1
InChI Key: YGMJASQRQLEOKY-LJAQVGFWSA-N
Physiochemical Descriptor:
Formula: C35 H30 N6 O5
Molecular weight: 614.650
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 8
Heavy Atoms: 46
Systematic name
Program Version Descriptor
ACDLabs 14.52 2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(4-{[2-(9H-pyrido[2,3-b]indol-9-yl)acetamido]methyl}phenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
OpenEye OEToolkits 3.1.0.0 2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-1-oxidanylidene-~{N}-[[4-[(2-pyrido[2,3-b]indol-9-ylethanoylamino)methyl]phenyl]methyl]-3~{H}-isoindole-5-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(Cn1c2ccccc2c2cccnc21)NCc1ccc(cc1)CNC(=O)c1ccc2C(=O)N(Cc2c1)C1CCC(=O)NC1=O
InChI InChI 1.06 InChI=1S/C35H30N6O5/c42-30-14-13-29(34(45)39-30)41-19-24-16-23(11-12-25(24)35(41)46)33(44)38-18-22-9-7-21(8-10-22)17-37-31(43)20-40-28-6-2-1-4-26(28)27-5-3-15-36-32(27)40/h1-12,15-16,29H,13-14,17-20H2,(H,37,43)(H,38,44)(H,39,42,45)/t29-/m0/s1
InChIKey InChI 1.06 YGMJASQRQLEOKY-LJAQVGFWSA-N
SMILES_CANONICAL CACTVS 3.385 O=C1CC[C@H](N2Cc3cc(ccc3C2=O)C(=O)NCc4ccc(CNC(=O)Cn5c6ccccc6c7cccnc57)cc4)C(=O)N1
SMILES CACTVS 3.385 O=C1CC[CH](N2Cc3cc(ccc3C2=O)C(=O)NCc4ccc(CNC(=O)Cn5c6ccccc6c7cccnc57)cc4)C(=O)N1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc2c(c1)c3cccnc3n2CC(=O)NCc4ccc(cc4)CNC(=O)c5ccc6c(c5)CN(C6=O)[C@H]7CCC(=O)NC7=O
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc2c(c1)c3cccnc3n2CC(=O)NCc4ccc(cc4)CNC(=O)c5ccc6c(c5)CN(C6=O)C7CCC(=O)NC7=O
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