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Summary Geometry Related PDB entries

1WP

Summary

Name:	(3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
Formula:	C18 H18 Cl N3 O
Formal charge:	0
Formula weight:	327.808 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
OpenEye OEToolkits	1.7.6	(3aR,7aR)-3a-[3-(5-chloranylpyridin-3-yl)phenyl]-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cnc1)c2cccc(c2)C34N=C(OC4CCCC3)N
InChI	InChI	1.03	InChI=1S/C18H18ClN3O/c19-15-9-13(10-21-11-15)12-4-3-5-14(8-12)18-7-2-1-6-16(18)23-17(20)22-18/h3-5,8-11,16H,1-2,6-7H2,(H2,20,22)/t16-,18-/m1/s1
InChIKey	InChI	1.03	NVRCQOQFKIFZLP-SJLPKXTDSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=N[C@]2(CCCC[C@H]2O1)c3cccc(c3)c4cncc(Cl)c4
SMILES	CACTVS	3.385	NC1=N[C]2(CCCC[CH]2O1)c3cccc(c3)c4cncc(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)[C@]23CCCC[C@H]2OC(=N3)N)c4cc(cnc4)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)C23CCCCC2OC(=N3)N)c4cc(cnc4)Cl

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