BioLiP

PDB

BioLiP

PDB CCD ID:

E7H

Number of entries in BioLiP:

Chemical formula:

C20 H24 N4 O2

InChI:

InChI=1S/C20H24N4O2/c21-17(25)16-5-13-14(23-16)2-1-3-15(13)24-18(26)19-6-11-4-12(7-19)9-20(22,8-11)10-19/h1-3,5,11-12,23H,4,6-10,22H2,(H2,21,25)(H,24,26)/t11-,12+,19+,20-

InChIKey:

WGKDLQGKGXBCBV-SRRICDNISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc2c(cc([nH]2)C(=O)N)c(c1)NC(=O)C34C[C@H]5C[C@@H](C3)CC(C5)(C4)N
OpenEye OEToolkits 2.0.6	c1cc2c(cc([nH]2)C(=O)N)c(c1)NC(=O)C34CC5CC(C3)CC(C5)(C4)N
CACTVS 3.385	NC(=O)c1[nH]c2cccc(NC(=O)C34C[CH]5C[CH](CC(N)(C5)C3)C4)c2c1
CACTVS 3.385	NC(=O)c1[nH]c2cccc(NC(=O)C34C[C@@H]5C[C@@H](CC(N)(C5)C3)C4)c2c1

Name:

4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-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).