SEQ2FUN

BioLiP

PDB CCD ID: 450
Number of entries in BioLiP: 0
Chemical formula: C33 H38 N4 O3
InChI: InChI=1/C33H38N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-33,38-40H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
InChIKey: XGWVVCFTECTRQS-ZRTHHSRSBJ
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(N2Cc3cccc(c3)N)O)Cc4cccc(c4)N)Cc5ccccc5)O)O
ACDLabs 10.04OC2C(N(Cc1cccc(N)c1)C(O)N(C(C2O)Cc3ccccc3)Cc4cccc(N)c4)Cc5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2C(C(C(N(C(N2Cc3cccc(c3)N)O)Cc4cccc(c4)N)Cc5ccccc5)O)O
CACTVS 3.341Nc1cccc(CN2[CH](O)N(Cc3cccc(N)c3)[CH](Cc4ccccc4)[CH](O)[CH](O)[CH]2Cc5ccccc5)c1
CACTVS 3.341Nc1cccc(CN2[C@@H](O)N(Cc3cccc(N)c3)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]2Cc5ccccc5)c1
Name:{[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS([3-AMINO)PHENYL]METHYL-4,7-BIA(PHENYLMETHYL)-2H-1,3-DIAZEPINONE;
DMP450
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).