SEQ2FUN

BioLiP

PDB CCD ID: BCZ
Number of entries in BioLiP: 35
Chemical formula: C15 H28 N4 O4
InChI: InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1
InChIKey: XRQDFNLINLXZLB-CKIKVBCHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)NC(=N)N)NC(=O)C
CACTVS 3.341CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0CCC(CC)C(C1C(CC(C1O)C(=O)O)NC(=N)N)NC(=O)C
ACDLabs 10.04O=C(O)C1CC(NC(=[N@H])N)C(C(NC(=O)C)C(CC)CC)C1O
CACTVS 3.341CCC(CC)[CH](NC(C)=O)[CH]1[CH](O)[CH](C[CH]1NC(N)=N)C(O)=O
Name:3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-CYCLOPENTANECARBOXYLIC ACID;
BCX-1812
ChEMBL: CHEMBL139367
DrugBank: DB06614
ZINC: ZINC000003981610
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).