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Summary Geometry Related PDB entries

H0E

Summary

Name:	(10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol
Formula:	C24 H29 N3 O4 S
Formal charge:	0
Formula weight:	455.57 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol
OpenEye OEToolkits	1.5.0	(10S)-3,3-dimethyl-8-[(1R,2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-4,10-dihydro-2H-pyrimido[1,2-a]indol-10-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c3ccc2N1C(=NCC(C)(C)C1)C(O)c2c3)N5C(COc4ccccc4)CCC5
SMILES_CANONICAL	CACTVS	3.341	CC1(C)CN=C2[C@@H](O)c3cc(ccc3N2C1)[S](=O)(=O)N4CCC[C@H]4COc5ccccc5
SMILES	CACTVS	3.341	CC1(C)CN=C2[CH](O)c3cc(ccc3N2C1)[S](=O)(=O)N4CCC[CH]4COc5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC1(CN=C2[C@H](c3cc(ccc3N2C1)S(=O)(=O)[N@@]4CCC[C@H]4COc5ccccc5)O)C
SMILES	OpenEye OEToolkits	1.5.0	CC1(CN=C2C(c3cc(ccc3N2C1)S(=O)(=O)N4CCCC4COc5ccccc5)O)C
InChI	InChI	1.03	InChI=1S/C24H29N3O4S/c1-24(2)15-25-23-22(28)20-13-19(10-11-21(20)26(23)16-24)32(29,30)27-12-6-7-17(27)14-31-18-8-4-3-5-9-18/h3-5,8-11,13,17,22,28H,6-7,12,14-16H2,1-2H3/t17-,22-/m0/s1
InChIKey	InChI	1.03	RPXBZVLBDLIKLZ-JTSKRJEESA-N

222624

PDB entries from 2024-07-17

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