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Summary Geometry Related PDB entries

D91

Summary

Name:	5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDIN-4-YLPYRIMIDIN-2-YL)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE
Synonyms:	4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE
Formula:	C26 H27 Cl N6 O3 S
Formal charge:	0
Formula weight:	539.049 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-chloro-2-({(3R)-3-(2-methylpropyl)-4-[(5-pyridin-4-ylpyrimidin-2-yl)carbonyl]piperazin-1-yl}sulfonyl)-1H-indole
OpenEye OEToolkits	1.5.0	[(2R,4S)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-methylpropyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c2cc1cc(Cl)ccc1n2)N5CCN(C(=O)c4ncc(c3ccncc3)cn4)C(CC(C)C)C5
SMILES_CANONICAL	CACTVS	3.341	CC(C)C[C@@H]1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)[S](=O)(=O)c4[nH]c5ccc(Cl)cc5c4
SMILES	CACTVS	3.341	CC(C)C[CH]1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)[S](=O)(=O)c4[nH]c5ccc(Cl)cc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)C[C@@H]1C[N@](CCN1C(=O)c2ncc(cn2)c3ccncc3)S(=O)(=O)c4cc5cc(ccc5[nH]4)Cl
SMILES	OpenEye OEToolkits	1.5.0	CC(C)CC1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)S(=O)(=O)c4cc5cc(ccc5[nH]4)Cl
InChI	InChI	1.03	InChI=1S/C26H27ClN6O3S/c1-17(2)11-22-16-32(37(35,36)24-13-19-12-21(27)3-4-23(19)31-24)9-10-33(22)26(34)25-29-14-20(15-30-25)18-5-7-28-8-6-18/h3-8,12-15,17,22,31H,9-11,16H2,1-2H3/t22-/m1/s1
InChIKey	InChI	1.03	JUUFKVAFKAKWRV-JOCHJYFZSA-N

218853

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