BioLiP

PDB

BioLiP

PDB CCD ID:

2CX

Number of entries in BioLiP:

Chemical formula:

C21 H22 N2 O4 S

InChI:

InChI=1S/C21H22N2O4S/c1-28(25,26)22(15-17-7-6-12-27-17)13-16(24)14-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-12,16,24H,13-15H2,1H3/t16-/m1/s1

InChIKey:

OQAFDLPAPSSOHY-MRXNPFEDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(N(Cc1occc1)CC(O)Cn4c2ccccc2c3ccccc34)C
CACTVS 3.385	C[S](=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c3ccccc13)Cc4occc4
OpenEye OEToolkits 1.7.6	CS(=O)(=O)N(Cc1ccco1)CC(Cn2c3ccccc3c4c2cccc4)O
OpenEye OEToolkits 1.7.6	CS(=O)(=O)N(Cc1ccco1)C[C@H](Cn2c3ccccc3c4c2cccc4)O
CACTVS 3.385	C[S](=O)(=O)N(C[CH](O)Cn1c2ccccc2c3ccccc13)Cc4occc4

Name:

N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan-2-ylmethyl)methanesulfonamide

ZINC:

ZINC000001213349

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).