BioLiP

PDB

BioLiP

PDB CCD ID:

QQV

Number of entries in BioLiP:

Chemical formula:

C19 H25 N3 O5 S

InChI:

InChI=1S/C19H25N3O5S/c20-6-7-21-18(23)16-12-15(28(25,26)14-4-2-1-3-5-14)13-17(16)19(24)22-8-10-27-11-9-22/h1-6,15-17,20H,7-13H2,(H,21,23)/b20-6+/t15-,16-,17-/m1/s1

InChIKey:

XITNEGQOZBCTJS-AFLVBBNASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	[H]/N=C/CNC(=O)[C@@H]1C[C@H](C[C@H]1C(=O)N2CCOCC2)S(=O)(=O)c3ccccc3
ACDLabs 12.01	O=C(N1CCOCC1)C3CC(S(=O)(=O)c2ccccc2)CC3C(=O)NCC=[N@H]
OpenEye OEToolkits 1.9.2	c1ccc(cc1)S(=O)(=O)C2CC(C(C2)C(=O)N3CCOCC3)C(=O)NCC=N
CACTVS 3.385	N=CCNC(=O)[C@@H]1C[C@H](C[C@H]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccccc3
CACTVS 3.385	N=CCNC(=O)[CH]1C[CH](C[CH]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccccc3

Name:

(1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-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).