SEQ2FUN

BioLiP

PDB CCD ID: 72K
Number of entries in BioLiP: 1
Chemical formula: C30 H29 N5 O2
InChI: InChI=1S/C30H29N5O2/c1-18-29-24(20-15-19-5-2-3-7-26(19)32-17-20)6-4-8-28(29)35(34-18)22-11-14-25(30(31)37)27(16-22)33-21-9-12-23(36)13-10-21/h2-8,11,14-17,21,23,33,36H,9-10,12-13H2,1H3,(H2,31,37)/t21-,23-
InChIKey: AXCOYFUJIGDTOH-AFARHQOCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nn(c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c4cccc(c5cnc6ccccc6c5)c14
OpenEye OEToolkits 2.0.5Cc1c2c(cccc2n(n1)c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)c5cc6ccccc6nc5
CACTVS 3.385Cc1nn(c2ccc(C(N)=O)c(N[CH]3CC[CH](O)CC3)c2)c4cccc(c5cnc6ccccc6c5)c14
Name:4-(3-methyl-4-quinolin-3-yl-indazol-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide
ChEMBL: CHEMBL4513265
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).