SEQ2FUN

BioLiP

PDB CCD ID: A1I1F
Number of entries in BioLiP: 2
Chemical formula: C29 H31 N3 O8
InChI: InChI=1S/C29H31N3O8/c1-37-23-14-20-21(31-27(34)22-5-3-11-32(22)28(20)35)15-24(23)39-12-4-6-26(33)30-19-9-7-17(8-10-19)18-13-25(40-16-18)29(36)38-2/h7-10,13-16,22,27,31,34H,3-6,11-12H2,1-2H3,(H,30,33)/t22-,27-/m0/s1
InChIKey: KRZARIPDIMZWMV-CUNXSJBXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OCCCC(=O)Nc3ccc(cc3)c4cc(oc4)C(=O)OC)NC(C5CCCN5C2=O)O
CACTVS 3.385COC(=O)c1occ(c1)c2ccc(NC(=O)CCCOc3cc4N[CH](O)[CH]5CCCN5C(=O)c4cc3OC)cc2
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OCCCC(=O)Nc3ccc(cc3)c4cc(oc4)C(=O)OC)N[C@H]([C@@H]5CCCN5C2=O)O
CACTVS 3.385COC(=O)c1occ(c1)c2ccc(NC(=O)CCCOc3cc4N[C@@H](O)[C@@H]5CCCN5C(=O)c4cc3OC)cc2
Name:methyl 4-[4-[4-[[(6S,6aS)-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]furan-2-carboxylate
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).