SEQ2FUN

BioLiP

PDB CCD ID: BMV
Number of entries in BioLiP: 1
Chemical formula: C25 H23 N5 O2 S2
InChI: InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1
InChIKey: OLCWFLWEHWLBTO-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O=[S](=O)(N1Cc2cc(ccc2N(C[C@H]1Cc3ccccc3)Cc4c[nH]cn4)C#N)c5sccc5
CACTVS 3.341O=[S](=O)(N1Cc2cc(ccc2N(C[CH]1Cc3ccccc3)Cc4c[nH]cn4)C#N)c5sccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2CN(c3ccc(cc3CN2S(=O)(=O)c4cccs4)C#N)Cc5c[nH]cn5
ACDLabs 10.04O=S(=O)(N3C(Cc1ccccc1)CN(c2ccc(C#N)cc2C3)Cc4ncnc4)c5sccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H]2CN(c3ccc(cc3C[N@]2S(=O)(=O)c4cccs4)C#N)Cc5c[nH]cn5
Name:3-BENZYL-1-(1H-IMIDAZOL-4-YLMETHYL)-4-(THIEN-2-YLSULFONYL)-2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPINE-7-CARBONITRILE;
BMS-214662
ChEMBL: CHEMBL351706
DrugBank: DB12234
ZINC: ZINC000003925649
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).