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Summary Geometry Related PDB entries

0WC

Summary

Name:	(2R)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro-1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
Formula:	C19 H16 Cl N5 O S
Formal charge:	0
Formula weight:	397.881 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro-1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
OpenEye OEToolkits	1.7.6	(2R)-4-[1-(2-azanyl-5-chloranyl-pyrimidin-4-yl)-2,3-dihydroindol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cnc(nc1N4c3c(ccc(C#CC(O)(c2nccs2)C)c3)CC4)N
InChI	InChI	1.03	InChI=1S/C19H16ClN5OS/c1-19(26,17-22-7-9-27-17)6-4-12-2-3-13-5-8-25(15(13)10-12)16-14(20)11-23-18(21)24-16/h2-3,7,9-11,26H,5,8H2,1H3,(H2,21,23,24)/t19-/m1/s1
InChIKey	InChI	1.03	OKFYOOFXVBCIIP-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@@](O)(C#Cc1ccc2CCN(c2c1)c3nc(N)ncc3Cl)c4sccn4
SMILES	CACTVS	3.370	C[C](O)(C#Cc1ccc2CCN(c2c1)c3nc(N)ncc3Cl)c4sccn4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@](C#Cc1ccc2c(c1)N(CC2)c3c(cnc(n3)N)Cl)(c4nccs4)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C#Cc1ccc2c(c1)N(CC2)c3c(cnc(n3)N)Cl)(c4nccs4)O

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