SEQ2FUN

BioLiP

PDB CCD ID: R6W
Number of entries in BioLiP: 13
Chemical formula: C40 H40 N6 O4
InChI: InChI=1S/C40H40N6O4/c47-23-13-15-25-29(19-23)37(45-39(25)49)35-27-9-3-5-11-31(27)43-33(35)21-41-17-7-1-2-8-18-42-22-34-36(28-10-4-6-12-32(28)44-34)38-30-20-24(48)14-16-26(30)40(50)46-38/h3-6,9-16,19-20,37-38,41-44,47-48H,1-2,7-8,17-18,21-22H2,(H,45,49)(H,46,50)/t37-,38-/m0/s1
InChIKey: LWNXLGGZVHNJBW-UWXQCODUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c([nH]2)CNCCCCCCNCc3c(c4ccccc4[nH]3)C5c6cc(ccc6C(=O)N5)O)C7c8cc(ccc8C(=O)N7)O
CACTVS 3.385Oc1ccc2C(=O)N[CH](c2c1)c3c(CNCCCCCCNCc4[nH]c5ccccc5c4[CH]6NC(=O)c7ccc(O)cc67)[nH]c8ccccc38
CACTVS 3.385Oc1ccc2C(=O)N[C@@H](c2c1)c3c(CNCCCCCCNCc4[nH]c5ccccc5c4[C@H]6NC(=O)c7ccc(O)cc67)[nH]c8ccccc38
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c([nH]2)CNCCCCCCNCc3c(c4ccccc4[nH]3)[C@@H]5c6cc(ccc6C(=O)N5)O)[C@@H]7c8cc(ccc8C(=O)N7)O
Name:(3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one
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).