BioLiP

PDB

BioLiP

PDB CCD ID:

ZX1

Number of entries in BioLiP:

Chemical formula:

C12 H22 N4 O6 S

InChI:

InChI=1S/C12H22N4O6S/c17-11(18)10-9(15-23(20,21)22)4-7-16(10)12(19)14-8-2-1-5-13-6-3-8/h8-10,13,15H,1-7H2,(H,14,19)(H,17,18)(H,20,21,22)/t8-,9-,10+/m1/s1

InChIKey:

WWLDRJMXWRULQB-BBBLOLIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	C1CC(CCNC1)NC(=O)N2CCC(C2C(=O)O)NS(=O)(=O)O
CACTVS 3.352	OC(=O)[C@@H]1[C@@H](CCN1C(=O)N[C@@H]2CCCNCC2)N[S](O)(=O)=O
ACDLabs 10.04	O=S(=O)(O)NC2C(C(=O)O)N(C(=O)NC1CCCNCC1)CC2
OpenEye OEToolkits 1.6.1	C1C[C@H](CCNC1)NC(=O)N2CC[C@H]([C@H]2C(=O)O)NS(=O)(=O)O
CACTVS 3.352	OC(=O)[CH]1[CH](CCN1C(=O)N[CH]2CCCNCC2)N[S](O)(=O)=O

Name:

(3R)-1-[(4R)-AZEPAN-4-YLCARBAMOYL]-3-(SULFOAMINO)-L-PROLINE

ZINC:

ZINC000058649659

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).