BioLiP

PDB

BioLiP

PDB CCD ID:

S1Y

Number of entries in BioLiP:

Chemical formula:

C14 H27 N5 O5 S

InChI:

InChI=1S/C14H27N5O5S/c15-5-9-18-6-1-2-11(3-7-18)16-14(21)19-8-4-12(13(19)10-20)17-25(22,23)24/h10-13,17H,1-9,15H2,(H,16,21)(H,22,23,24)/t11-,12+,13+/m0/s1

InChIKey:

FVHVSTMGNMLCNC-YNEHKIRRSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NCCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H](N[S](O)(=O)=O)[C@H]2C=O
OpenEye OEToolkits 1.7.2	C1C[C@@H](CC[N@](C1)CCN)NC(=O)N2CC[C@H]([C@H]2C=O)NS(=O)(=O)O
CACTVS 3.370	NCCN1CCC[CH](CC1)NC(=O)N2CC[CH](N[S](O)(=O)=O)[CH]2C=O
OpenEye OEToolkits 1.7.2	C1CC(CCN(C1)CCN)NC(=O)N2CCC(C2C=O)NS(=O)(=O)O
ACDLabs 12.01	O=S(=O)(O)NC2C(C=O)N(C(=O)NC1CCCN(CCN)CC1)CC2

Name:

[(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-2-formylpyrrolidin-3-yl]sulfamic acid

ZINC:

ZINC000066167075

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).