BioLiP

PDB

BioLiP

PDB CCD ID:

KGG

Number of entries in BioLiP:

Chemical formula:

C23 H23 N3 O2

InChI:

InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)/t21-,23-/m1/s1

InChIKey:

XBWQSEBJKSPBBV-FYYLOGMGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)C2(CC(C(=N2)N)OC)c3cccc(c3)c4cccnc4
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)[C@]2(C[C@H](C(=N2)N)OC)c3cccc(c3)c4cccnc4
CACTVS 3.385	CO[C@@H]1C[C@@](N=C1N)(c2ccc(OC)cc2)c3cccc(c3)c4cccnc4
ACDLabs 12.01	O(c1ccc(cc1)C2(N=C(N)C(OC)C2)c3cc(ccc3)c4cccnc4)C
CACTVS 3.385	CO[CH]1C[C](N=C1N)(c2ccc(OC)cc2)c3cccc(c3)c4cccnc4

Name:

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

ZINC:

ZINC000095921320

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).