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Summary Geometry Related PDB entries

KKW

Summary

Name:	[(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone
Formula:	C22 H23 Cl N4 O S
Formal charge:	0
Formula weight:	426.962 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H23ClN4OS/c23-18-3-1-2-16(12-18)17-13-19(25-14-17)22(28)27-9-7-26(8-10-27)21-20-15(4-6-24-21)5-11-29-20/h1-6,11-12,17,19,25H,7-10,13-14H2/t17-,19-/m1/s1
InChIKey	InChI	1.06	YMNUWCFQVRYQGA-IEBWSBKVSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cccc(c1)[C@H]2CN[C@H](C2)C(=O)N3CCN(CC3)c4nccc5ccsc45
SMILES	CACTVS	3.385	Clc1cccc(c1)[CH]2CN[CH](C2)C(=O)N3CCN(CC3)c4nccc5ccsc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)[C@@H]2C[C@@H](NC2)C(=O)N3CCN(CC3)c4c5c(ccn4)ccs5
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)C2CC(NC2)C(=O)N3CCN(CC3)c4c5c(ccn4)ccs5

222415

數據於2024-07-10公開中

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