BioLiP

PDB

BioLiP

PDB CCD ID:

OAU

Number of entries in BioLiP:

Chemical formula:

C21 H24 N2

InChI:

InChI=1S/C21H24N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3/t15-,19+,20-,21-/m1/s1

InChIKey:

KGWATBYKCMCFLC-CGRMTHRGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(=C)[C@H]1CC[C@@]([C@@H]([C@@H]1c2c[nH]c3c2cccc3)[N+]#[C-])(C)C=C
CACTVS 3.385	CC(=C)[C@H]1CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1c2c[nH]c3ccccc23
OpenEye OEToolkits 3.1.0.0	CC(=C)C1CCC(C(C1c2c[nH]c3c2cccc3)[N+]#[C-])(C)C=C
CACTVS 3.385	CC(=C)[CH]1CC[C](C)(C=C)[CH]([N+]#[C-])[CH]1c2c[nH]c3ccccc23

Name:

3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{H}-indole;
12-epi-hapalindole C isoniltrile;
3-[(1R,2S,3R,6R)-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole

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).