BioLiP

PDB

BioLiP

PDB CCD ID:

0M2

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O

InChI:

InChI=1S/C19H20N2O/c1-13(22)10-21-11-16-14-6-2-4-8-18(14)20-19-9-5-3-7-15(19)17(16)12-21/h2-9,13,20,22H,10-12H2,1H3/t13-/m1/s1

InChIKey:

KUHCFTHIRUPZQC-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@H](CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O
CACTVS 3.370	C[C@@H](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24
OpenEye OEToolkits 1.7.6	CC(CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O
CACTVS 3.370	C[CH](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24
ACDLabs 12.01	OC(C)CN4CC2=C(c3c(Nc1ccccc12)cccc3)C4

Name:

(2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol

ZINC:

ZINC000095920583

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).