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Summary Geometry Related PDB entries

TS7

Summary

Name:	[(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Formula:	C30 H32 N2 O3
Formal charge:	0
Formula weight:	468.587 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
OpenEye OEToolkits	2.0.7	[(1~{R})-6-oxidanyl-1-[4-(1-propylazetidin-3-yl)oxyphenyl]spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCN1CC(C1)Oc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChI	InChI	1.06	InChI=1S/C30H32N2O3/c1-2-16-31-19-26(20-31)35-25-11-8-21(9-12-25)28-27-13-10-24(33)17-23(27)18-30(14-15-30)32(28)29(34)22-6-4-3-5-7-22/h3-13,17,26,28,33H,2,14-16,18-20H2,1H3/t28-/m1/s1
InChIKey	InChI	1.06	GPFZMYCFXRTLLF-MUUNZHRXSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCN1CC(C1)Oc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
SMILES	CACTVS	3.385	CCCN1CC(C1)Oc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCN1CC(C1)Oc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
SMILES	OpenEye OEToolkits	2.0.7	CCCN1CC(C1)Oc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

222415

건을2024-07-10부터공개중

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