BioLiP

PDB

BioLiP

PDB CCD ID:

E12

Number of entries in BioLiP:

Chemical formula:

C30 H46 N4 O2

InChI:

InChI=1S/C30H46N4O2/c35-29-19-17-23-25(13-11-15-27(23)33-29)31-21-9-7-5-3-1-2-4-6-8-10-22-32-26-14-12-16-28-24(26)18-20-30(36)34-28/h17-20,25-26,31-32H,1-16,21-22H2,(H,33,35)(H,34,36)/t25-,26-/m0/s1

InChIKey:

VFFGYPZORQBRNM-UIOOFZCWSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O=C1NC2=C(C=C1)[CH](CCC2)NCCCCCCCCCCCCN[CH]3CCCC4=C3C=CC(=O)N4
ACDLabs 10.04	O=C1C=CC2=C(N1)CCCC2NCCCCCCCCCCCCNC4C3=C(NC(=O)C=C3)CCC4
CACTVS 3.341	O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4
OpenEye OEToolkits 1.5.0	C1CC(C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCCCNC3CCCC4=C3C=CC(=O)N4
OpenEye OEToolkits 1.5.0	C1C[C@@H](C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4

Name:

(S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-QUINOLYNYL]-1,12-DIAMINODODECANE DIHYDROCHLORIDE

ChEMBL:

CHEMBL519154

ZINC:

ZINC000003870445

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).