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Summary Geometry Related PDB entries

Q67

Summary

Name:	N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide
Formula:	C21 H16 Cl2 N4 O2
Formal charge:	0
Formula weight:	427.283 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide
OpenEye OEToolkits	1.9.2	(2S)-2-[[2,3-bis(chloranyl)phenyl]amino]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc3cc1c(oc(n1)c2ccncc2)cc3)C(C)Nc4cccc(c4Cl)Cl
InChI	InChI	1.03	InChI=1S/C21H16Cl2N4O2/c1-12(25-16-4-2-3-15(22)19(16)23)20(28)26-14-5-6-18-17(11-14)27-21(29-18)13-7-9-24-10-8-13/h2-12,25H,1H3,(H,26,28)/t12-/m0/s1
InChIKey	InChI	1.03	IMBVKBZWLRXRAW-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4
SMILES	CACTVS	3.385	C[CH](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)Cl
SMILES	OpenEye OEToolkits	1.9.2	CC(C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)Cl

222415

건을2024-07-10부터공개중

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