SEQ2FUN

BioLiP

PDB CCD ID: A1I47
Number of entries in BioLiP: 5
Chemical formula: C28 H37 N5 O5
InChI: InChI=1S/C28H37N5O5/c1-31-12-14-32(15-13-31)20-9-7-19(8-10-20)29-26(34)6-4-16-38-25-18-22-21(17-24(25)37-2)28(36)33-11-3-5-23(33)27(35)30-22/h7-10,17-18,23,27,30,35H,3-6,11-16H2,1-2H3,(H,29,34)/t23-,27-/m0/s1
InChIKey: YIRFQMMIJFIHKS-HOFKKMOUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2C(=O)N3CCC[CH]3[CH](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(cc2)NC(=O)CCCOc3cc4c(cc3OC)C(=O)N5CCC[C@H]5[C@@H](N4)O
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(cc2)NC(=O)CCCOc3cc4c(cc3OC)C(=O)N5CCCC5C(N4)O
CACTVS 3.385COc1cc2C(=O)N3CCC[C@H]3[C@H](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)N5CCN(C)CC5
Name:4-[[(6~{S},6~{a}~{S})-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6~{a},7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
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).