English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

KQP

Summary

Name:	1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide
Formula:	C20 H23 Cl N2 O
Formal charge:	0
Formula weight:	342.862 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide
OpenEye OEToolkits	2.0.6	1-[3-chloranyl-5-[4-(2-oxidanylpropan-2-yl)phenyl]phenyl]cyclobutane-1-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3c(C(C)(C)O)ccc(c1cc(cc(c1)Cl)C2(CCC2)\C(=N)N)c3
InChI	InChI	1.03	InChI=1S/C20H23ClN2O/c1-19(2,24)15-6-4-13(5-7-15)14-10-16(12-17(21)11-14)20(18(22)23)8-3-9-20/h4-7,10-12,24H,3,8-9H2,1-2H3,(H3,22,23)
InChIKey	InChI	1.03	VORBWTOFIFETCY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)c1ccc(cc1)c2cc(Cl)cc(c2)C3(CCC3)C(N)=N
SMILES	CACTVS	3.385	CC(C)(O)c1ccc(cc1)c2cc(Cl)cc(c2)C3(CCC3)C(N)=N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	[H]/N=C(/C1(CCC1)c2cc(cc(c2)Cl)c3ccc(cc3)C(C)(C)O)\N
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(c1ccc(cc1)c2cc(cc(c2)Cl)C3(CCC3)C(=N)N)O

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon