BioLiP

PDB

BioLiP

PDB CCD ID:

NC9

Number of entries in BioLiP:

Chemical formula:

C23 H31 N4 O2

InChI:

InChI=1S/C23H30N4O2/c24-21-5-1-17(2-6-21)12-23(29)27(14-18-3-7-22(25)8-4-18)15-20-11-19(16-28)9-10-26-13-20/h1-9,20,26,28H,10-16,24-25H2/p+1/t20-/m1/s1

InChIKey:

WRSLWDODYIRHLE-HXUWFJFHSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1cc(ccc1CC(=O)N(Cc2ccc(cc2)N)CC3CC(=CC[NH2+]C3)CO)N
OpenEye OEToolkits 1.7.2	c1cc(ccc1CC(=O)N(Cc2ccc(cc2)N)C[C@@H]3CC(=CC[NH2+]C3)CO)N
ACDLabs 12.01	O=C(N(CC1CC(=CC[NH2+]C1)CO)Cc2ccc(N)cc2)Cc3ccc(N)cc3
CACTVS 3.370	Nc1ccc(CN(C[C@H]2C[NH2+]CC=C(CO)C2)C(=O)Cc3ccc(N)cc3)cc1
CACTVS 3.370	Nc1ccc(CN(C[CH]2C[NH2+]CC=C(CO)C2)C(=O)Cc3ccc(N)cc3)cc1

Name:

(3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium

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).