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SummaryGeometryRelated PDB entries

68L

Summary
Name:N-[(5S)-2'-amino-3-(5,6-dihydro-2H-pyran-3-yl)-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-7-yl]-5-chloropyridine-2-carboxamide
Formula:C25 H20 Cl N5 O4
Formal charge:0
Formula weight:489.91 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(5S)-2'-amino-3-(5,6-dihydro-2H-pyran-3-yl)-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-7-yl]-5-chloropyridine-2-carboxamide
OpenEye OEToolkits2.0.4~{N}-[(4~{S})-2-azanyl-3'-(3,6-dihydro-2~{H}-pyran-5-yl)spiro[5~{H}-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloranyl-pyridine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1OCCC=C1c2ncc3Oc5c(C4(c3c2)COC(=N4)N)cc(cc5)NC(=O)c6ccc(cn6)Cl
InChIInChI1.03InChI=1S/C25H20ClN5O4/c26-15-3-5-19(28-10-15)23(32)30-16-4-6-21-17(8-16)25(13-34-24(27)31-25)18-9-20(29-11-22(18)35-21)14-2-1-7-33-12-14/h2-6,8-11H,1,7,12-13H2,(H2,27,31)(H,30,32)/t25-/m0/s1
InChIKeyInChI1.03ZXMNKHTXDORUCR-VWLOTQADSA-N
SMILES_CANONICALCACTVS3.385NC1=N[C@@]2(CO1)c3cc(NC(=O)c4ccc(Cl)cn4)ccc3Oc5cnc(cc25)C6=CCCOC6
SMILESCACTVS3.385NC1=N[C]2(CO1)c3cc(NC(=O)c4ccc(Cl)cn4)ccc3Oc5cnc(cc25)C6=CCCOC6
SMILES_CANONICALOpenEye OEToolkits2.0.4c1cc2c(cc1NC(=O)c3ccc(cn3)Cl)[C@@]4(COC(=N4)N)c5cc(ncc5O2)C6=CCCOC6
SMILESOpenEye OEToolkits2.0.4c1cc2c(cc1NC(=O)c3ccc(cn3)Cl)C4(COC(=N4)N)c5cc(ncc5O2)C6=CCCOC6

220113

PDB entries from 2024-05-22

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