SEQ2FUN

BioLiP

PDB CCD ID: A1AG7
Number of entries in BioLiP: 4
Chemical formula: C33 H32 Cl N5 O3
InChI: InChI=1S/C33H32ClN5O3/c1-35-32(40)30(23-15-9-4-10-16-23)39-28-17-24(33(41)42)26(34)18-27(28)36-31(39)25-20-38(19-21-11-5-2-6-12-21)37-29(25)22-13-7-3-8-14-22/h2-3,5-8,11-14,17-18,20,23,30H,4,9-10,15-16,19H2,1H3,(H,35,40)(H,41,42)/t30-/m1/s1
InChIKey: FZXOIQUTLQABCO-SSEXGKCCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)[C@@H](C1CCCCC1)n2c3cc(C(O)=O)c(Cl)cc3nc2c4cn(Cc5ccccc5)nc4c6ccccc6
OpenEye OEToolkits 2.0.7CNC(=O)[C@@H](C1CCCCC1)n2c3cc(c(cc3nc2c4cn(nc4c5ccccc5)Cc6ccccc6)Cl)C(=O)O
ACDLabs 12.01CNC(=O)C(C1CCCCC1)n1c2cc(C(=O)O)c(Cl)cc2nc1c1cn(Cc2ccccc2)nc1c1ccccc1
CACTVS 3.385CNC(=O)[CH](C1CCCCC1)n2c3cc(C(O)=O)c(Cl)cc3nc2c4cn(Cc5ccccc5)nc4c6ccccc6
OpenEye OEToolkits 2.0.7CNC(=O)C(C1CCCCC1)n2c3cc(c(cc3nc2c4cn(nc4c5ccccc5)Cc6ccccc6)Cl)C(=O)O
Name:(2P)-2-(1-benzyl-3-phenyl-1H-pyrazol-4-yl)-5-chloro-1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1H-1,3-benzimidazole-6-carboxylic acid
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).