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BioLiP

PDB CCD ID: 4LG
Number of entries in BioLiP: 2
Chemical formula: C33 H37 N3 O7
InChI: InChI=1S/C33H37N3O7/c1-39-31-7-4-3-6-25(31)22-41-16-5-17-42-28-12-9-26(10-13-28)36-27(19-34-20-32(36)37)23-43-29-11-8-24-14-15-35(30(24)18-29)21-33(38)40-2/h3-4,6-15,18,27,34H,5,16-17,19-23H2,1-2H3/t27-/m1/s1
InChIKey: KWJWTGNGIVRJJK-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccccc1COCCCOc2ccc(cc2)N3C(CNCC3=O)COc4ccc5ccn(c5c4)CC(=O)OC
CACTVS 3.341COC(=O)Cn1ccc2ccc(OC[C@H]3CNCC(=O)N3c4ccc(OCCCOCc5ccccc5OC)cc4)cc12
OpenEye OEToolkits 1.5.0COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)COc4ccc5ccn(c5c4)CC(=O)OC
ACDLabs 10.04O=C(OC)Cn5ccc4ccc(OCC1N(C(=O)CNC1)c3ccc(OCCCOCc2ccccc2OC)cc3)cc45
CACTVS 3.341COC(=O)Cn1ccc2ccc(OC[CH]3CNCC(=O)N3c4ccc(OCCCOCc5ccccc5OC)cc4)cc12
Name:METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETATE
ZINC: ZINC000038457918
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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