SEQ2FUN

BioLiP

PDB CCD ID: O7T
Number of entries in BioLiP: 1
Chemical formula: C40 H37 N5 O
InChI: InChI=1S/C40H37N5O/c1-3-11-29(12-4-1)27-44-36-17-9-7-15-34(36)42-39(44)32-19-21-33(22-20-32)46-28-38(30-23-25-41-26-24-30)45-37-18-10-8-16-35(37)43-40(45)31-13-5-2-6-14-31/h1-22,30,38,41H,23-28H2/t38-/m1/s1
InChIKey: LTZKEDSUXKTTTC-KXQOOQHDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cn2c3ccccc3nc2c4ccc(cc4)OCC(C5CCNCC5)n6c7ccccc7nc6c8ccccc8
CACTVS 3.385C1CC(CCN1)[CH](COc2ccc(cc2)c3nc4ccccc4n3Cc5ccccc5)n6c7ccccc7nc6c8ccccc8
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cn2c3ccccc3nc2c4ccc(cc4)OC[C@H](C5CCNCC5)n6c7ccccc7nc6c8ccccc8
CACTVS 3.385C1CC(CCN1)[C@@H](COc2ccc(cc2)c3nc4ccccc4n3Cc5ccccc5)n6c7ccccc7nc6c8ccccc8
Name:deltarasin;
2-phenyl-1-[(1~{S})-2-[4-[1-(phenylmethyl)benzimidazol-2-yl]phenoxy]-1-piperidin-4-yl-ethyl]benzimidazole
ChEMBL: CHEMBL3286929
ZINC: ZINC000102240258
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).