BioLiP

PDB

BioLiP

PDB CCD ID:

54M

Number of entries in BioLiP:

Chemical formula:

C21 H20 N4 O

InChI:

InChI=1S/C21H20N4O/c1-26-19-7-5-17(6-8-19)21(10-9-20(22)25-21)18-4-2-3-15(11-18)16-12-23-14-24-13-16/h2-8,11-14H,9-10H2,1H3,(H2,22,25)/t21-/m1/s1

InChIKey:

MLDNPVIFXVSEGX-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)[C]2(CCC(=N2)N)c3cccc(c3)c4cncnc4
ACDLabs 12.01	O(c1ccc(cc1)C2(N=C(N)CC2)c3cc(ccc3)c4cncnc4)C
CACTVS 3.385 OpenEye OEToolkits 1.9.2	COc1ccc(cc1)[C@]2(CCC(=N2)N)c3cccc(c3)c4cncnc4
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)C2(CCC(=N2)N)c3cccc(c3)c4cncnc4

Name:

(5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine

ZINC:

ZINC000095921321

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).