BioLiP

PDB

BioLiP

PDB CCD ID:

A1L07

Number of entries in BioLiP:

Chemical formula:

C30 H42 N4 O4

InChI:

InChI=1S/C30H42N4O4/c1-6-7-8-23(33-29(37)27-19(2)26-24(32-27)17-30(3,4)18-25(26)35)28(36)31-20-9-11-21(12-10-20)38-22-13-15-34(5)16-14-22/h9-12,22-23,32H,6-8,13-18H2,1-5H3,(H,31,36)(H,33,37)/t23-/m0/s1

InChIKey:

SANTZUMQHHSQMN-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCC(C(=O)Nc1ccc(cc1)OC2CCN(CC2)C)NC(=O)c3c(c4c([nH]3)CC(CC4=O)(C)C)C
CACTVS 3.385	CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)Nc3ccc(OC4CCN(C)CC4)cc3
CACTVS 3.385	CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)Nc3ccc(OC4CCN(C)CC4)cc3
OpenEye OEToolkits 2.0.7	CCCC[C@@H](C(=O)Nc1ccc(cc1)OC2CCN(CC2)C)NC(=O)c3c(c4c([nH]3)CC(CC4=O)(C)C)C

Name:

3,6,6-trimethyl-~{N}-[(2~{S})-1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]amino]-1-oxidanylidene-hexan-2-yl]-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-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).