BioLiP

PDB

BioLiP

PDB CCD ID:

A1ABN

Number of entries in BioLiP:

Chemical formula:

C18 H25 N3 O

InChI:

InChI=1S/C18H25N3O/c19-18(22)15-11-21-9-8-20(10-13-6-7-13)12-16(21)17(15)14-4-2-1-3-5-14/h1-5,13,15-17H,6-12H2,(H2,19,22)/t15-,16-,17+/m1/s1

InChIKey:

WOFJHRFOLYRTIS-ZACQAIPSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[C@@H]1CN2CCN(CC3CC3)C[C@@H]2[C@H]1c4ccccc4
ACDLabs 12.01	NC(=O)C1CN2CCN(CC2C1c1ccccc1)CC1CC1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@H]2[C@@H](CN3[C@@H]2CN(CC3)CC4CC4)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CN2CCN(CC3CC3)C[CH]2[CH]1c4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2C(CN3C2CN(CC3)CC4CC4)C(=O)N

Name:

(5R,7S,8R,8aS)-2-(cyclopropylmethyl)-8-phenyloctahydropyrrolo[1,2-a]pyrazine-7-carboxamide

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).