SEQ2FUN

BioLiP

PDB CCD ID: A1E6R
Number of entries in BioLiP: 2
Chemical formula: C25 H26 N6 O4
InChI: InChI=1S/C25H26N6O4/c1-31-19-12-17(23(32)26-13-16-7-8-16)9-10-20(19)35-14-18(25(31)34)27-24(33)22-28-21(29-30-22)11-15-5-3-2-4-6-15/h2-6,9-10,12,16,18H,7-8,11,13-14H2,1H3,(H,26,32)(H,27,33)(H,28,29,30)/t18-/m0/s1
InChIKey: WQWSZRUYTVBUNS-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C(=O)NCC5CC5
OpenEye OEToolkits 2.0.7CN1c2cc(ccc2OC[C@@H](C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C(=O)NCC5CC5
CACTVS 3.385CN1C(=O)[C@H](COc2ccc(cc12)C(=O)NCC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
CACTVS 3.385CN1C(=O)[CH](COc2ccc(cc12)C(=O)NCC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
Name:(3~{S})-~{N}-(cyclopropylmethyl)-5-methyl-4-oxidanylidene-3-[[5-(phenylmethyl)-4~{H}-1,2,4-triazol-3-yl]carbonylamino]-2,3-dihydro-1,5-benzoxazepine-7-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).