BioLiP

PDB

BioLiP

PDB CCD ID:

T5F

Number of entries in BioLiP:

Chemical formula:

C25 H44 N4 O5 S

InChI:

InChI=1S/C25H44N4O5S/c26-9-5-4-8-21(24(31)32)28-35(33,34)29-22(13-17-6-2-1-3-7-17)23(30)27-25-14-18-10-19(15-25)12-20(11-18)16-25/h17-22,28-29H,1-16,26H2,(H,27,30)(H,31,32)/t18-,19+,20-,21-,22-,25-/m0/s1

InChIKey:

ABGAZACYUFFMDV-KBGBRKOKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1CCC(CC1)CC(C(=O)NC23CC4CC(C2)CC(C4)C3)NS(=O)(=O)NC(CCCCN)C(=O)O
OpenEye OEToolkits 2.0.6	C1CCC(CC1)C[C@@H](C(=O)NC23CC4CC(C2)CC(C4)C3)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O
CACTVS 3.385	NCCCC[CH](N[S](=O)(=O)N[CH](CC1CCCCC1)C(=O)NC23CC4CC(CC(C4)C2)C3)C(O)=O
CACTVS 3.385	NCCCC[C@H](N[S](=O)(=O)N[C@@H](CC1CCCCC1)C(=O)NC23CC4CC(CC(C4)C2)C3)C(O)=O

Name:

(2~{S})-2-[[(2~{S})-1-(1-adamantylamino)-3-cyclohexyl-1-oxidanylidene-propan-2-yl]sulfamoylamino]-6-azanyl-hexanoic acid;
tafCPB

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).