BioLiP

PDB

BioLiP

PDB CCD ID:

E1N

Number of entries in BioLiP:

Chemical formula:

C19 H22 Cl N2

InChI:

InChI=1S/C19H21ClN2/c1-3-11-6-12-8-13(7-11)18-17(9-12)22(2)16-10-14(20)4-5-15(16)19(18)21/h4-6,10,12-13,21H,3,7-9H2,1-2H3/p+1/t12-,13+/m0/s1

InChIKey:

UDYIKCNLONGUCX-QWHCGFSZSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC1=C[C@@H]2Cc3c(c(c4ccc(cc4[n+]3C)Cl)N)[C@@H](C2)C1
CACTVS 3.385	CCC1=C[CH]2C[CH](C1)c3c(N)c4ccc(Cl)cc4[n+](C)c3C2
CACTVS 3.385	CCC1=C[C@H]2C[C@@H](C1)c3c(N)c4ccc(Cl)cc4[n+](C)c3C2
OpenEye OEToolkits 2.0.6	CCC1=CC2Cc3c(c(c4ccc(cc4[n+]3C)Cl)N)C(C2)C1

Name:

12-Amino-3-chloro-6,7,10,11-tetrahydro-5,9-dimethyl-7,11-methanocycloocta[b]quinolin-5-ium

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).