Structural Complex
Chemical ID: XJ8
IUPAC Name: N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cccc2ncccc12)c1ccc2[nH]c(=O)ccc2c1
InChI: InChI=1S/C29H24N4O3/c34-27-14-12-20-17-21(11-13-24(20)32-27)28(35)33-26(16-19-6-2-1-3-7-19)29(36)31-18-22-8-4-10-25-23(22)9-5-15-30-25/h1-15,17,26H,16,18H2,(H,31,36)(H,32,34)(H,33,35)/t26-/m0/s1
InChI Key: MUUWWGKUTRYBAK-SANMLTNESA-N
Physiochemical Descriptor:
Formula: C29 H25 N5 O4
Molecular weight: 507.540
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 5
Rotatable Bonds: 9
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-[(2S)-1-{[(2-aminoquinolin-5-yl)methyl]amino}-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
OpenEye OEToolkits 1.7.6 N-[(2S)-1-[(2-azanylquinolin-5-yl)methylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-oxidanyl-2-oxidanylidene-1H-quinoline-6-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(NCc2c1ccc(nc1ccc2)N)C(NC(=O)c4ccc3c(C(O)=CC(=O)N3)c4)Cc5ccccc5
InChI InChI 1.03 InChI=1S/C29H25N5O4/c30-26-12-10-20-19(7-4-8-22(20)32-26)16-31-29(38)24(13-17-5-2-1-3-6-17)34-28(37)18-9-11-23-21(14-18)25(35)15-27(36)33-23/h1-12,14-15,24H,13,16H2,(H2,30,32)(H,31,38)(H,34,37)(H2,33,35,36)/t24-/m0/s1
InChIKey InChI 1.03 WHPQJMIXRFKMJB-DEOSSOPVSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ccc2c(CNC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccc5NC(=O)C=C(O)c5c4)cccc2n1
SMILES CACTVS 3.385 Nc1ccc2c(CNC(=O)[CH](Cc3ccccc3)NC(=O)c4ccc5NC(=O)C=C(O)c5c4)cccc2n1
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H](C(=O)NCc2cccc3c2ccc(n3)N)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(C(=O)NCc2cccc3c2ccc(n3)N)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
Chemical Database Mapping
Database Reference ID
PubChem 87057564
ZINC ZINC000215991781
Feedback Form
Name
Email
Institute
Feedback