BioLiP

PDB

BioLiP

PDB CCD ID:

V5X

Number of entries in BioLiP:

Chemical formula:

C36 H41 N5 O5

InChI:

InChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m1/s1

InChIKey:

VBWCMILVHANAGG-JGCGQSQUSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(NCCc3c1ccccc1nc3c2ccccc2)C(NC(=O)Cc5c4cc(OC)ccc4nc5C)CCCCCC(=O)NO
OpenEye OEToolkits 1.5.0	Cc1c(c2cc(ccc2[nH]1)OC)CC(=O)NC(CCCCCC(=O)NO)C(=O)NCCc3c4ccccc4[nH]c3c5ccccc5
CACTVS 3.341	COc1ccc2[nH]c(C)c(CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)c5ccccc5)c2c1
CACTVS 3.341	COc1ccc2[nH]c(C)c(CC(=O)N[CH](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)c5ccccc5)c2c1
OpenEye OEToolkits 1.5.0	Cc1c(c2cc(ccc2[nH]1)OC)CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCCc3c4ccccc4[nH]c3c5ccccc5

Name:

(2R)-N~8~-HYDROXY-2-{[(5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETYL]AMINO}-N~1~-[2-(2-PHENYL-1H-INDOL-3-YL)ETHYL]OCTANEDIAMIDE

ZINC:

ZINC000016052583

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).