English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

M51

Summary

Name:	{(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone
Synonyms:	Teneligliptin
Formula:	C22 H30 N6 O S
Formal charge:	0
Formula weight:	426.578 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone
OpenEye OEToolkits	1.7.2	[(2S,4S)-4-[4-(5-methyl-2-phenyl-pyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCSC1)C5NCC(N4CCN(c3cc(nn3c2ccccc2)C)CC4)C5
InChI	InChI	1.03	InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1
InChIKey	InChI	1.03	WGRQANOPCQRCME-PMACEKPBSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)n(n1)c5ccccc5
SMILES	CACTVS	3.370	Cc1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O)N4CCSC4)n(n1)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1cc(n(n1)c2ccccc2)N3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5
SMILES	OpenEye OEToolkits	1.7.2	Cc1cc(n(n1)c2ccccc2)N3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon