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Summary Geometry Related PDB entries

736

Summary

Name:	(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE
Formula:	C24 H29 Cl N4 O2 S
Formal charge:	0
Formula weight:	473.031 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(11S)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11H-benzo[5,6]cyclohepta[1,2-b]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N5CCC(C4c1ccc(Cl)cc1C(N2CCNCC2)=Cc3cccnc34)CC5)C
SMILES_CANONICAL	CACTVS	3.341	C[S](=O)(=O)N1CCC(CC1)[C@H]2c3ccc(Cl)cc3C(=Cc4cccnc24)N5CCNCC5
SMILES	CACTVS	3.341	C[S](=O)(=O)N1CCC(CC1)[CH]2c3ccc(Cl)cc3C(=Cc4cccnc24)N5CCNCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CS(=O)(=O)N1CCC(CC1)[C@H]2c3ccc(cc3C(=Cc4c2nccc4)N5CCNCC5)Cl
SMILES	OpenEye OEToolkits	1.5.0	CS(=O)(=O)N1CCC(CC1)C2c3ccc(cc3C(=Cc4c2nccc4)N5CCNCC5)Cl
InChI	InChI	1.03	InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1
InChIKey	InChI	1.03	ZMGCFGGMTCMSDP-QHCPKHFHSA-N

222415

건을2024-07-10부터공개중

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