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SummaryGeometryRelated PDB entries

Y35

Summary
Name:(3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappaO)phenyl]methanonato(2-)hydroxyborate(1-)
Formula:C44 H46 B N4 O5
Formal charge:-1
Formula weight:721.671 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappaO)phenyl]methanonato(2-)hydroxyborate(1-)
OpenEye OEToolkits2.0.7[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[3-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]carbonyl-8-oxidanyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-8-yl]phenyl]phenyl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N2CCC(c1cc(ccc1)CN)CC2)c3cccc(c3)c4cc(ccc4)[B-]5(Oc6c(O5)cc(cc6)C(=O)N7CCC(CC7)c8cc(ccc8)CN)O
InChIInChI1.03InChI=1S/C44H46BN4O5/c46-28-30-5-1-7-34(23-30)32-15-19-48(20-16-32)43(50)38-11-3-9-36(25-38)37-10-4-12-40(26-37)45(52)53-41-14-13-39(27-42(41)54-45)44(51)49-21-17-33(18-22-49)35-8-2-6-31(24-35)29-47/h1-14,23-27,32-33,52H,15-22,28-29,46-47H2/q-1/t45-/m1/s1
InChIKeyInChI1.03BXWXLCXUQLTPFH-WBVITSLISA-N
SMILES_CANONICALCACTVS3.385NCc1cccc(c1)[C@H]2CCN(CC2)C(=O)c3cccc(c3)c4cccc(c4)[B-]5(O)Oc6ccc(cc6O5)C(=O)N7CC[C@@H](CC7)c8cccc(CN)c8
SMILESCACTVS3.385NCc1cccc(c1)[CH]2CCN(CC2)C(=O)c3cccc(c3)c4cccc(c4)[B-]5(O)Oc6ccc(cc6O5)C(=O)N7CC[CH](CC7)c8cccc(CN)c8
SMILES_CANONICALOpenEye OEToolkits2.0.7[B-]1(Oc2ccc(cc2O1)C(=O)N3CCC(CC3)c4cccc(c4)CN)(c5cccc(c5)c6cccc(c6)C(=O)N7CCC(CC7)c8cccc(c8)CN)O
SMILESOpenEye OEToolkits2.0.7[B-]1(Oc2ccc(cc2O1)C(=O)N3CCC(CC3)c4cccc(c4)CN)(c5cccc(c5)c6cccc(c6)C(=O)N7CCC(CC7)c8cccc(c8)CN)O

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