BioLiP

PDB

BioLiP

PDB CCD ID:

1KD

Number of entries in BioLiP:

Chemical formula:

C27 H36 N4 O5 S

InChI:

InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1

InChIKey:

UMUPQWIGCOZEOY-JOCHJYFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)[S](C)(=O)=O
CACTVS 3.385	CC(C)(N)C(=O)N[CH](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)[S](C)(=O)=O
ACDLabs 12.01	CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(c1ccccc12)S(C)(=O)=O
OpenEye OEToolkits 2.0.7	CC(C)(C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4c3cccc4)S(=O)(=O)C)N
OpenEye OEToolkits 2.0.7	CC(C)(C(=O)NC(COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4c3cccc4)S(=O)(=O)C)N

Name:

1-(methanesulfonyl)-1'-(2-methyl-L-alanyl-O-benzyl-D-seryl)-1,2-dihydrospiro[indole-3,4'-piperidine]

ChEMBL:

CHEMBL13817

DrugBank:

DB18214

ZINC:

ZINC000001543181

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).