SEQ2FUN

BioLiP

PDB CCD ID: A1BJJ
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N5 O3
InChI: InChI=1S/C21H23N5O3/c1-13-16(3-2-4-18(13)27)19(28)23-14-5-7-15(8-6-14)24-20(29)17-9-11-26-12-10-22-21(26)25-17/h2-4,9-12,14-15,27H,5-8H2,1H3,(H,23,28)(H,24,29)/t14-,15+
InChIKey: UJXBFTGIOPBZIW-GASCZTMLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1c(cccc1O)C(=O)NC2CCC(CC2)NC(=O)c3ccn4ccnc4n3
CACTVS 3.385Cc1c(O)cccc1C(=O)N[C@@H]2CC[C@@H](CC2)NC(=O)c3ccn4ccnc4n3
ACDLabs 14.52Oc1cccc(c1C)C(=O)NC1CCC(CC1)NC(=O)c1nc2nccn2cc1
CACTVS 3.385Cc1c(O)cccc1C(=O)N[CH]2CC[CH](CC2)NC(=O)c3ccn4ccnc4n3
Name:(4R)-N-[(1s,4S)-4-(3-hydroxy-2-methylbenzamido)cyclohexyl]imidazo[1,2-a]pyrimidine-7-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).