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Summary Geometry Related PDB entries

A1JK6

Summary

Name:	2-[[2-[(1~{R},5~{S})-7-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,3-thiazol-4-yl]methyl]-3,4-dihydro-1~{H}-isoquinoline-7-carboxylic acid
Formula:	C27 H30 N4 O2 S
Formal charge:	0
Formula weight:	474.618 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[[2-[(1~{R},5~{S})-7-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,3-thiazol-4-yl]methyl]-3,4-dihydro-1~{H}-isoquinoline-7-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H30N4O2S/c32-26(33)22-7-6-21-8-9-29(16-23(21)11-22)17-24-18-34-27(28-24)31-14-19-10-20(15-31)13-30(12-19)25-4-2-1-3-5-25/h1-7,11,18-20H,8-10,12-17H2,(H,32,33)/t19-,20+
InChIKey	InChI	1.06	XGAITRPKSKWJAF-BGYRXZFFSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc2CCN(Cc3csc(n3)N4C[C@H]5C[C@@H](C4)CN(C5)c6ccccc6)Cc2c1
SMILES	CACTVS	3.385	OC(=O)c1ccc2CCN(Cc3csc(n3)N4C[CH]5C[CH](C4)CN(C5)c6ccccc6)Cc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N2C[C@H]3C[C@@H](C2)CN(C3)c4nc(cs4)CN5CCc6ccc(cc6C5)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N2CC3CC(C2)CN(C3)c4nc(cs4)CN5CCc6ccc(cc6C5)C(=O)O

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