SEQ2FUN

BioLiP

PDB CCD ID: A1BX6
Number of entries in BioLiP: 2
Chemical formula: C29 H28 N6 O5 S
InChI: InChI=1S/C29H28N6O5S/c36-26-11-13-34(29(38)32-26)27-17-30-25-14-21(10-12-33(25)27)16-31-28(37)24-15-22-8-4-5-9-23(22)18-35(24)41(39,40)19-20-6-2-1-3-7-20/h1-10,12,14,17,24H,11,13,15-16,18-19H2,(H,31,37)(H,32,36,38)/t24-/m0/s1
InChIKey: ZTRLXYYBDRZBSP-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1CCN(C(=O)N1)c2cnc3cc(CNC(=O)[CH]4Cc5ccccc5CN4[S](=O)(=O)Cc6ccccc6)ccn23
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CS(=O)(=O)N2Cc3ccccc3CC2C(=O)NCc4ccn5c(c4)ncc5N6CCC(=O)NC6=O
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CS(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc4ccn5c(c4)ncc5N6CCC(=O)NC6=O
ACDLabs 14.52O=C1NC(=O)CCN1c1cnc2cc(ccn12)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)Cc1ccccc1
CACTVS 3.385O=C1CCN(C(=O)N1)c2cnc3cc(CNC(=O)[C@@H]4Cc5ccccc5CN4[S](=O)(=O)Cc6ccccc6)ccn23
Name:(3S)-N-{[(4R)-3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl}-2-(phenylmethanesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
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).