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Summary Geometry Related PDB entries

PTI

Summary

Name:	2-PHENYL-1-[4-(2-PIPERIDIN-1-YL-ETHOXY)-PHENYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL
Formula:	C28 H32 N2 O2
Formal charge:	0
Formula weight:	428.566 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(1R)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
OpenEye OEToolkits	1.5.0	(1R)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1ccc(cc1)C4c2ccc(O)cc2CCN4c3ccccc3)CCN5CCCCC5
SMILES_CANONICAL	CACTVS	3.341	Oc1ccc2[C@H](N(CCc2c1)c3ccccc3)c4ccc(OCCN5CCCCC5)cc4
SMILES	CACTVS	3.341	Oc1ccc2[CH](N(CCc2c1)c3ccccc3)c4ccc(OCCN5CCCCC5)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)N2CCc3cc(ccc3[C@H]2c4ccc(cc4)OCCN5CCCCC5)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)OCCN5CCCCC5)O
InChI	InChI	1.03	InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m1/s1
InChIKey	InChI	1.03	FMWVCTJKLAVRPB-MUUNZHRXSA-N

222415

PDB entries from 2024-07-10

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