BioLiP

PDB

BioLiP

PDB CCD ID:

D06

Number of entries in BioLiP:

Chemical formula:

C20 H29 N3 O

InChI:

InChI=1S/C20H29N3O/c21-19(15-7-9-18(10-8-15)22-11-3-4-12-22)20(24)23-13-16-5-1-2-6-17(16)14-23/h1-2,5-6,15,18-19H,3-4,7-14,21H2/t15-,18-,19-/m0/s1

InChIKey:

SYXDQNGJEXFDND-SNRMKQJTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H]([C@@H]1CC[C@H](CC1)N2CCCC2)C(=O)N3Cc4ccccc4C3
CACTVS 3.385	N[CH]([CH]1CC[CH](CC1)N2CCCC2)C(=O)N3Cc4ccccc4C3
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CN(C2)C(=O)[C@H](C3CCC(CC3)N4CCCC4)N
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CN(C2)C(=O)C(C3CCC(CC3)N4CCCC4)N
ACDLabs 12.01	O=C(N1Cc2ccccc2C1)C(N)C1CCC(CC1)N1CCCC1

Name:

(2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one

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).