BioLiP

PDB

BioLiP

PDB CCD ID:

JJQ

Number of entries in BioLiP:

Chemical formula:

C14 H20 N2

InChI:

InChI=1S/C14H20N2/c1-12(2)9-13(3)10-7-5-6-8-11(10)15-14(13,4)16-12/h5-8,15-16H,9H2,1-4H3/t13-,14-/m0/s1

InChIKey:

DUUDIYIPNBFHFB-KBPBESRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CC2(c3ccccc3NC2(N1)C)C)C
CACTVS 3.385	CC1(C)C[C]2(C)c3ccccc3N[C]2(C)N1
CACTVS 3.385	CC1(C)C[C@@]2(C)c3ccccc3N[C@@]2(C)N1
OpenEye OEToolkits 2.0.7	C[C@@]12CC(N[C@@]1(Nc3c2cccc3)C)(C)C

Name:

(3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{H}-pyrrolo[2,3-b]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).