BioLiP

PDB

BioLiP

PDB CCD ID:

D24

Number of entries in BioLiP:

Chemical formula:

C28 H28 N4 O

InChI:

InChI=1S/C28H28N4O/c29-27(31-23-5-1-2-6-23)21-13-9-19(10-14-21)25-17-18-26(33-25)20-11-15-22(16-12-20)28(30)32-24-7-3-4-8-24/h1-18,23-24,27-28,31-32H,29-30H2/t27-,28+

InChIKey:

IKWANHYVTLMFON-HNRBIFIRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4C=CC=C4)C(N)NC5C=CC=C5
CACTVS 3.341	N[C@H](NC1C=CC=C1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@@H](N)NC5C=CC=C5
ACDLabs 10.04	o1c(ccc1c2ccc(cc2)C(N)NC3C=CC=C3)c4ccc(cc4)C(N)NC5C=CC=C5
CACTVS 3.341	N[CH](NC1C=CC=C1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)NC5C=CC=C5

Name:

2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YLAMINO-1-AMINOMETHYL]-PHEN-1-YL]FURAN

ZINC:

ZINC000035264326

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).