BioLiP

PDB

BioLiP

PDB CCD ID:

5AF

Number of entries in BioLiP:

Chemical formula:

C28 H40 N4 O

InChI:

InChI=1S/C28H40N4O/c1-5-23(6-2)31-27(29)21-13-9-19(10-14-21)25-17-18-26(33-25)20-11-15-22(16-12-20)28(30)32-24(7-3)8-4/h9-18,23-24,27-28,31-32H,5-8,29-30H2,1-4H3/t27-,28-/m0/s1

InChIKey:

UJWNSGSFFBLTEL-NSOVKSMOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCC(CC)NC(c1ccc(cc1)c2ccc(o2)c3ccc(cc3)C(N)NC(CC)CC)N
CACTVS 3.341	CCC(CC)N[C@H](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[C@@H](N)NC(CC)CC
ACDLabs 10.04	o1c(ccc1c2ccc(cc2)C(N)NC(CC)CC)c3ccc(cc3)C(N)NC(CC)CC
CACTVS 3.341	CCC(CC)N[CH](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[CH](N)NC(CC)CC

Name:

2,5-BIS{[4-(3-PENTYL)DIAMINOMETHYL]PHENYL}FURAN

ZINC:

ZINC000058649403

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).