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Summary Geometry Related PDB entries

R4J

Summary

Name:	[(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
Formula:	C23 H23 Cl2 N3 O4 S
Formal charge:	0
Formula weight:	508.417 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
OpenEye OEToolkits	2.0.7	[(2~{R})-5-chloranyl-7-[2-[(2~{S})-1-chloranyl-2,3-bis(oxidanyl)propan-2-yl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-yl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(Cl)cc(c1ccnc2cc(C(CO)(CCl)O)sc12)c3OC(Cc3c4)C(N5CCNCC5)=O
InChI	InChI	1.03	InChI=1S/C23H23Cl2N3O4S/c24-11-23(31,12-29)19-10-17-21(33-19)15(1-2-27-17)16-9-14(25)7-13-8-18(32-20(13)16)22(30)28-5-3-26-4-6-28/h1-2,7,9-10,18,26,29,31H,3-6,8,11-12H2/t18-,23+/m1/s1
InChIKey	InChI	1.03	QPYNPPDGRISUAE-JPYJTQIMSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@](O)(CCl)c1sc2c(c1)nccc2c3cc(Cl)cc4C[C@@H](Oc34)C(=O)N5CCNCC5
SMILES	CACTVS	3.385	OC[C](O)(CCl)c1sc2c(c1)nccc2c3cc(Cl)cc4C[CH](Oc34)C(=O)N5CCNCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cnc2cc(sc2c1c3cc(cc4c3O[C@H](C4)C(=O)N5CCNCC5)Cl)[C@@](CO)(CCl)O
SMILES	OpenEye OEToolkits	2.0.7	c1cnc2cc(sc2c1c3cc(cc4c3OC(C4)C(=O)N5CCNCC5)Cl)C(CO)(CCl)O

222036

數據於2024-07-03公開中

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