SEQ2FUN

BioLiP

PDB CCD ID: A1IUM
Number of entries in BioLiP: 2
Chemical formula: C33 H39 N5 O6
InChI: InChI=1S/C33H39N5O6/c1-44-27-12-6-11-24-23(27)16-26(36-24)33(43)38-18-21-9-5-10-22(21)28(38)31(41)37-25(15-20-13-14-34-30(20)40)29(39)32(42)35-17-19-7-3-2-4-8-19/h2-4,6-8,11-12,16,20-22,25,28-29,36,39H,5,9-10,13-15,17-18H2,1H3,(H,34,40)(H,35,42)(H,37,41)/t20-,21-,22-,25-,28-,29+/m0/s1
InChIKey: SRQDXOQIFPGVGN-FQVIVOBNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N3C[CH]4CCC[CH]4[CH]3C(=O)N[CH](C[CH]5CCNC5=O)[CH](O)C(=O)NCc6ccccc6
OpenEye OEToolkits 2.0.7COc1cccc2c1cc([nH]2)C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]5CCNC5=O)[C@H](C(=O)NCc6ccccc6)O
OpenEye OEToolkits 2.0.7COc1cccc2c1cc([nH]2)C(=O)N3CC4CCCC4C3C(=O)NC(CC5CCNC5=O)C(C(=O)NCc6ccccc6)O
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]5CCNC5=O)[C@@H](O)C(=O)NCc6ccccc6
Name:(3~{S},3~{a}~{S},6~{a}~{R})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonyl]-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-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).