SEQ2FUN

BioLiP

PDB CCD ID: 3FR
Number of entries in BioLiP: 1
Chemical formula: C28 H24 Cl N5 O
InChI: InChI=1S/C28H24ClN5O/c1-17(19-8-4-3-5-9-19)32-27-15-26-25(16-31-27)18(2)33-34(26)22-13-20(12-21(29)14-22)23-10-6-7-11-24(23)28(30)35/h3-17H,1-2H3,(H2,30,35)(H,31,32)/t17-/m0/s1
InChIKey: IFCBXJXWEYHVPY-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@H](Nc1cc2n(nc(C)c2cn1)c3cc(Cl)cc(c3)c4ccccc4C(N)=O)c5ccccc5
ACDLabs 10.04O=C(N)c1ccccc1c2cc(cc(Cl)c2)n5nc(c3c5cc(nc3)NC(c4ccccc4)C)C
OpenEye OEToolkits 1.5.0Cc1c2cnc(cc2n(n1)c3cc(cc(c3)Cl)c4ccccc4C(=O)N)NC(C)c5ccccc5
OpenEye OEToolkits 1.5.0Cc1c2cnc(cc2n(n1)c3cc(cc(c3)Cl)c4ccccc4C(=O)N)N[C@@H](C)c5ccccc5
CACTVS 3.341C[CH](Nc1cc2n(nc(C)c2cn1)c3cc(Cl)cc(c3)c4ccccc4C(N)=O)c5ccccc5
Name:3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide;
3'-chloro-5'-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]pyridin-1-yl]-biphenyl-2-carboxylic acid amide
ZINC: ZINC000034285228
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).