SEQ2FUN

BioLiP

PDB CCD ID: A1I6K
Number of entries in BioLiP: 1
Chemical formula: C25 H33 N5 O4
InChI: InChI=1S/C25H33N5O4/c1-26-22(31)14-20(15-8-4-6-13-21(15)34-2)28-24(32)17-10-7-12-18(17)27-25(33)23-16-9-3-5-11-19(16)29-30-23/h4,6,8,13,17-18,20H,3,5,7,9-12,14H2,1-2H3,(H,26,31)(H,27,33)(H,28,32)(H,29,30)/t17-,18-,20+/m1/s1
InChIKey: XBWJODVYRWUNDQ-GGPKGHCWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)C[C@H](NC(=O)[C@@H]1CCC[C@H]1NC(=O)c2n[nH]c3CCCCc23)c4ccccc4OC
CACTVS 3.385CNC(=O)C[CH](NC(=O)[CH]1CCC[CH]1NC(=O)c2n[nH]c3CCCCc23)c4ccccc4OC
OpenEye OEToolkits 2.0.7CNC(=O)C[C@@H](c1ccccc1OC)NC(=O)[C@@H]2CCC[C@H]2NC(=O)c3c4c([nH]n3)CCCC4
OpenEye OEToolkits 2.0.7CNC(=O)CC(c1ccccc1OC)NC(=O)C2CCCC2NC(=O)c3c4c([nH]n3)CCCC4
Name:~{N}-[(1~{R},2~{R})-2-[[(1~{S})-1-(2-methoxyphenyl)-3-(methylamino)-3-oxidanylidene-propyl]carbamoyl]cyclopentyl]-4,5,6,7-tetrahydro-1~{H}-indazole-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).