SEQ2FUN

BioLiP

PDB CCD ID: A1CED
Number of entries in BioLiP: 2
Chemical formula: C30 H29 Cl N6 O5 S
InChI: InChI=1S/C30H29ClN6O5S/c1-19-23-8-4-2-6-21(23)15-25(37(19)43(41,42)18-22-7-3-5-9-24(22)31)29(39)33-16-20-10-12-35-26(14-20)32-17-28(35)36-13-11-27(38)34-30(36)40/h2-10,12,14,17,19,25H,11,13,15-16,18H2,1H3,(H,33,39)(H,34,38,40)/t19-,25-/m0/s1
InChIKey: WXNMJKWQBTVEPQ-DFBJGRDBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC1c2ccccc2CC(N1S(=O)(=O)Cc3ccccc3Cl)C(=O)NCc4ccn5c(c4)ncc5N6CCC(=O)NC6=O
ACDLabs 14.52O=C1NC(=O)CCN1c1cnc2cc(ccn12)CNC(=O)C1Cc2ccccc2C(C)N1S(=O)(=O)Cc1ccccc1Cl
CACTVS 3.385C[CH]1N([CH](Cc2ccccc12)C(=O)NCc3ccn4c(c3)ncc4N5CCC(=O)NC5=O)[S](=O)(=O)Cc6ccccc6Cl
OpenEye OEToolkits 3.1.0.0C[C@H]1c2ccccc2C[C@H](N1S(=O)(=O)Cc3ccccc3Cl)C(=O)NCc4ccn5c(c4)ncc5N6CCC(=O)NC6=O
CACTVS 3.385C[C@@H]1N([C@@H](Cc2ccccc12)C(=O)NCc3ccn4c(c3)ncc4N5CCC(=O)NC5=O)[S](=O)(=O)Cc6ccccc6Cl
Name:(1S,3S)-2-[(2-chlorophenyl)methanesulfonyl]-N-{[(4R)-3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl}-1-methyl-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).