BioLiP

PDB

BioLiP

PDB CCD ID:

3AF

Number of entries in BioLiP:

Chemical formula:

C28 H40 N4 O

InChI:

InChI=1S/C28H40N4O/c1-5-7-19(3)31-27(29)23-13-9-21(10-14-23)25-17-18-26(33-25)22-11-15-24(16-12-22)28(30)32-20(4)8-6-2/h9-20,27-28,31-32H,5-8,29-30H2,1-4H3/t19-,20-,27+,28+/m1/s1

InChIKey:

AWOSZNMNWGRQCU-SJWRPRNESA-N

SMILES:

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

Name:

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

ZINC:

ZINC000058638393

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).