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SummaryGeometryRelated PDB entries

A1CJA

Summary
Name:{6-[(1,2,3-benzothiadiazol-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinolin-2-yl}[4-(1H-pyrazol-1-yl)piperidin-1-yl]methanone
Formula:C31 H31 N7 O3 S
Formal charge:0
Formula weight:581.688 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52{6-[(1,2,3-benzothiadiazol-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinolin-2-yl}[4-(1H-pyrazol-1-yl)piperidin-1-yl]methanone
OpenEye OEToolkits3.1.0.0[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidin-1-yl)carbonyl-quinolin-4-yl]-piperidin-1-yl-methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(N1CCCCC1)c1cc(nc2ccc(cc12)OCc1cc2nnsc2cc1)C(=O)N1CCC(CC1)n1cccn1
InChIInChI1.06InChI=1S/C31H31N7O3S/c39-30(36-12-2-1-3-13-36)25-19-28(31(40)37-15-9-22(10-16-37)38-14-4-11-32-38)33-26-7-6-23(18-24(25)26)41-20-21-5-8-29-27(17-21)34-35-42-29/h4-8,11,14,17-19,22H,1-3,9-10,12-13,15-16,20H2
InChIKeyInChI1.06LYLBFDAAYFDIRY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C(N1CCC(CC1)n2cccn2)c3cc(C(=O)N4CCCCC4)c5cc(OCc6ccc7snnc7c6)ccc5n3
SMILESCACTVS3.385O=C(N1CCC(CC1)n2cccn2)c3cc(C(=O)N4CCCCC4)c5cc(OCc6ccc7snnc7c6)ccc5n3
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1cnn(c1)C2CCN(CC2)C(=O)c3cc(c4cc(ccc4n3)OCc5ccc6c(c5)nns6)C(=O)N7CCCCC7
SMILESOpenEye OEToolkits3.1.0.0c1cnn(c1)C2CCN(CC2)C(=O)c3cc(c4cc(ccc4n3)OCc5ccc6c(c5)nns6)C(=O)N7CCCCC7

258009

PDB entries from 2026-08-12

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