SEQ2FUN

BioLiP

PDB CCD ID: ZRN
Number of entries in BioLiP: 2
Chemical formula: C29 H36 N4 O5
InChI: InChI=1S/C29H36N4O5/c1-5-29(6-2)15-23(35)33(27(30)32-29)25-20-13-18(11-12-22(20)38-28(25,3)16-37-4)26(36)31-24-19-10-8-7-9-17(19)14-21(24)34/h7-13,21,24-25,34H,5-6,14-16H2,1-4H3,(H2,30,32)(H,31,36)/t21-,24-,25+,28+/m1/s1
InChIKey: LREJHMJDUFIXDP-IWNAYQHTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1(CC(=O)N(C(=N)N1)C2c3cc(ccc3OC2(C)COC)C(=O)NC4c5ccccc5CC4O)CC
ACDLabs 12.01OC1Cc2ccccc2C1NC(=O)c1cc2c(cc1)OC(C)(COC)C2N1C(=N)NC(CC)(CC)CC1=O
CACTVS 3.385CCC1(CC)CC(=O)N([CH]2c3cc(ccc3O[C]2(C)COC)C(=O)N[CH]4[CH](O)Cc5ccccc45)C(=N)N1
CACTVS 3.385CCC1(CC)CC(=O)N([C@H]2c3cc(ccc3O[C@@]2(C)COC)C(=O)N[C@H]4[C@H](O)Cc5ccccc45)C(=N)N1
OpenEye OEToolkits 2.0.7[H]/N=C\1/NC(CC(=O)N1[C@H]2c3cc(ccc3O[C@@]2(C)COC)C(=O)N[C@@H]4c5ccccc5C[C@H]4O)(CC)CC
Name:(2R,3S)-3-[(2S)-2-amino-4,4-diethyl-6-oxo-1,3-diazinan-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
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).