SEQ2FUN

BioLiP

PDB CCD ID: A1CE0
Number of entries in BioLiP: 1
Chemical formula: C26 H27 Cl2 N7 O
InChI: InChI=1S/C26H27Cl2N7O/c1-30-26(36)22(29)15-7-12-35(13-8-15)25-18-5-3-4-17(16(18)6-10-31-25)23-19(27)14-20(28)24(32-23)21-9-11-34(2)33-21/h3-6,9-11,14-15,22H,7-8,12-13,29H2,1-2H3,(H,30,36)/t22-/m0/s1
InChIKey: XOZZIKVERFKUOI-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CNC(=O)C(C1CCN(CC1)c2c3cccc(c3ccn2)c4c(cc(c(n4)c5ccn(n5)C)Cl)Cl)N
OpenEye OEToolkits 3.1.0.0CNC(=O)[C@H](C1CCN(CC1)c2c3cccc(c3ccn2)c4c(cc(c(n4)c5ccn(n5)C)Cl)Cl)N
CACTVS 3.385CNC(=O)[C@@H](N)C1CCN(CC1)c2nccc3c2cccc3c4nc(c(Cl)cc4Cl)c5ccn(C)n5
ACDLabs 14.52Cn1ccc(n1)c1nc(c2cccc3c2ccnc3N2CCC(CC2)C(N)C(=O)NC)c(Cl)cc1Cl
CACTVS 3.385CNC(=O)[CH](N)C1CCN(CC1)c2nccc3c2cccc3c4nc(c(Cl)cc4Cl)c5ccn(C)n5
Name:(2S)-2-amino-2-(1-{(5M)-5-[3,5-dichloro-6-(1-methyl-1H-pyrazol-3-yl)pyridin-2-yl]isoquinolin-1-yl}piperidin-4-yl)-N-methylacetamide
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).