BioLiP

PDB

BioLiP

PDB CCD ID:

6CU

Number of entries in BioLiP:

Chemical formula:

C21 H26 N2

InChI:

InChI=1S/C21H26N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h7-10,14,17,19,23H,6,11-12H2,1-4H3/t14-,17-,19+,21+/m0/s1

InChIKey:

BWQHHWNHLMXCLS-QBGRRASTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C]1(C)CC[CH]2[CH]([CH]1[N+]#[C-])c3c([nH]c4ccccc34)C2(C)C
OpenEye OEToolkits 2.0.4	CC[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c3c4ccccc4[nH]c3C2(C)C)C
ACDLabs 12.01	CCC4(CCC1C(c3c(C1(C)C)nc2c3cccc2)C4[N+]#[C-])C
OpenEye OEToolkits 2.0.4	CCC1(CCC2C(C1[N+]#[C-])c3c4ccccc4[nH]c3C2(C)C)C
CACTVS 3.385	CC[C@]1(C)CC[C@H]2[C@H]([C@H]1[N+]#[C-])c3c([nH]c4ccccc34)C2(C)C

Name:

(6aS,9R,10R,10aS)-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole;
12-epi-fischerindole U

ZINC:

ZINC000584904679

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).