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Summary Geometry Related PDB entries

K21

Summary

Name:	4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3,4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE
Synonyms:	K201
Formula:	C25 H32 N2 O2 S
Formal charge:	0
Formula weight:	424.599 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[3-(4-benzylpiperidin-1-yl)propanoyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine
OpenEye OEToolkits	1.5.0	1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-[4-(phenylmethyl)piperidin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N1Cc2c(SCC1)ccc(OC)c2)CCN4CCC(Cc3ccccc3)CC4
SMILES_CANONICAL	CACTVS	3.341	COc1ccc2SCCN(Cc2c1)C(=O)CCN3CCC(CC3)Cc4ccccc4
SMILES	CACTVS	3.341	COc1ccc2SCCN(Cc2c1)C(=O)CCN3CCC(CC3)Cc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1ccc2c(c1)CN(CCS2)C(=O)CCN3CCC(CC3)Cc4ccccc4
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc2c(c1)CN(CCS2)C(=O)CCN3CCC(CC3)Cc4ccccc4
InChI	InChI	1.03	InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3
InChIKey	InChI	1.03	KCWGETCFOVJEPI-UHFFFAOYSA-N

223532

건을2024-08-07부터공개중

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