SEQ2FUN

BioLiP

PDB CCD ID: C3M
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N2 O3 S
InChI: InChI=1S/C20H22N2O3S/c21-19(12-15-6-2-1-3-7-15)20(23)14-22-26(24,25)18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19-20,22-23H,12,14,21H2/t19-,20+/m0/s1
InChIKey: QSSWSEQPKCCATQ-VQTJNVASSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@@H](Cc1ccccc1)[C@H](O)CN[S](=O)(=O)c2ccc3ccccc3c2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(CNS(=O)(=O)c2ccc3ccccc3c2)O)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H]([C@@H](CNS(=O)(=O)c2ccc3ccccc3c2)O)N
CACTVS 3.341N[CH](Cc1ccccc1)[CH](O)CN[S](=O)(=O)c2ccc3ccccc3c2
ACDLabs 10.04O=S(=O)(c2cc1ccccc1cc2)NCC(O)C(N)Cc3ccccc3
Name:N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE;
INHIBITOR OF THROMBIN
ChEMBL: CHEMBL204086
DrugBank: DB07522
ZINC: ZINC000013681950
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).