SEQ2FUN

BioLiP

PDB CCD ID: A1AIW
Number of entries in BioLiP: 1
Chemical formula: C27 H35 F N6 O4
InChI: InChI=1S/C27H35FN6O4/c1-27(2,3)23(25(36)37-4)32-24(35)22-20-12-11-19(38-14-6-5-13-31-26(29)30)15-21(20)34(33-22)16-17-7-9-18(28)10-8-17/h7-12,15,23H,5-6,13-14,16H2,1-4H3,(H,32,35)(H4,29,30,31)/t23-/m1/s1
InChIKey: WMOAPWVQPPIAFY-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)OC)NC(=O)c1c2ccc(cc2n(n1)Cc3ccc(cc3)F)OCCCCNC(=N)N
CACTVS 3.385COC(=O)[CH](NC(=O)c1nn(Cc2ccc(F)cc2)c3cc(OCCCCNC(N)=N)ccc13)C(C)(C)C
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCCCOc1ccc2c(c1)n(nc2C(=O)N[C@H](C(=O)OC)C(C)(C)C)Cc3ccc(cc3)F
CACTVS 3.385COC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c3cc(OCCCCNC(N)=N)ccc13)C(C)(C)C
ACDLabs 12.01O=C(OC)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2cc(ccc21)OCCCCNC(=N)N)C(C)(C)C
Name:methyl N-{6-(4-carbamimidamidobutoxy)-1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate
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).