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PDB Info pages Status search Chemie search: 2221 results BIRD

8SU

8SU
Name:	(~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid
Formula:	C20 H30 O4
SMILES:	CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CC=CCCCC(O)=O
InChi:	InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
Synonyms:	PROSTAGLANDIN A2 (PGA2)
Definition date:	2017-09-12
Last modified:	2021-03-01
Release date:	2019-03-27
Identifier:	(~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid

PZP

PZP
Name:	[5-hydroxy-4-(iminomethyl)-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate
Formula:	C8 H11 N2 O5 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1C=[N@H])C
InChi:	InChI=1S/C8H11N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h2-3,9,11H,4H2,1H3,(H2,12,13,14)/b9-2+
Synonyms:	pyridoximine-5'-phosphate
Definition date:	2010-04-23
Last modified:	2021-03-01
Identifier:	{5-hydroxy-4-[(E)-iminomethyl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate

PM7

PM7
Name:	(5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
Formula:	C21 H25 N3 O
SMILES:	N2C(=O)C61CCCN1CC23C(C(c5c(C3)c4c(cccc4)n5)(C)C)C6
InChi:	InChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20+,21-/m0/s1
Synonyms:	premalbrancheamide E
Definition date:	2017-07-17
Last modified:	2021-03-01
Release date:	2017-08-16
Identifier:	(5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one

QEI

QEI
Name:	2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
Formula:	C12 H15 N5 O3
SMILES:	O=C1c2c(cnc2N=C(N1)N)CNC3C=CC(O)C3O
InChi:	InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1
Synonyms:	queuine
Definition date:	2007-12-13
Last modified:	2021-03-01
Identifier:	2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

DD6

DD6
Name:	(3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol
Formula:	C40 H54 O3
SMILES:	CC([C@H]=C[C@H]=C(C#CC=1C(C)(C)CC(CC=1C)O)C)=[C@H]C=[C@H]C=C(/C)C=CC=C(/C)C=C/C32OC2(CC(CC3(C)C)O)C
InChi:	InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23-,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
Synonyms:	Diadinoxanthin
Definition date:	2018-10-17
Last modified:	2021-03-01
Release date:	2019-02-06
Identifier:	(3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol

DGB

DGB
Name:	(2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
Formula:	C24 H29 N3 O2
SMILES:	O=C(/C=C/c1cccnc1)NCCCCC2CCN(CC2)C(=O)c3ccccc3
InChi:	InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+
Synonyms:	FK-866
Definition date:	2006-03-09
Last modified:	2021-03-01
Identifier:	(2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide

DIR

DIR
Name:	3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}ALANINE
Formula:	C4 H10 N4 O3
SMILES:	O=C(O)C(N)CNC(=NO)N
InChi:	InChI=1S/C4H10N4O3/c5-2(3(9)10)1-7-4(6)8-11/h2,11H,1,5H2,(H,9,10)(H3,6,7,8)/t2-/m0/s1
Synonyms:	DINOR-N(OMEGA)-HYDROXY-L-ARGININE
Definition date:	2004-05-20
Last modified:	2021-03-01
Identifier:	3-(N''-hydroxycarbamimidamido)-L-alanine

DMC

DMC
Name:	3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC ACID
Formula:	C14 H19 N O3
SMILES:	O=C(O)/C(=C/c1ccc(cc1O)N(CC)CC)C
InChi:	InChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/b10-8+
Synonyms:	PARA-DIETHYLAMINO-O-HYDROXY-ALPHA-METHYL CINNAMIC ACID
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	(2E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid

R07

R07
Name:	1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
Formula:	C24 H20 F3 N3 O3 S
SMILES:	C1(=O)C=CN5C(=C1O)C(=O)N(CN5C3c2ccccc2SCc4c3cccc4)C(C(F)(F)F)C
InChi:	InChI=1S/C24H20F3N3O3S/c1-14(24(25,26)27)28-13-30(29-11-10-18(31)22(32)21(29)23(28)33)20-16-7-3-2-6-15(16)12-34-19-9-5-4-8-17(19)20/h2-11,14,20,32H,12-13H2,1H3/t14-,20+/m1/s1
Synonyms:	RO-7
Definition date:	2017-05-11
Last modified:	2021-03-01
Release date:	2018-04-11
Identifier:	1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

R27

R27
Name:	N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide
Formula:	C46 H73 N3 O12
SMILES:	C4C(C=C(/C)C3C(C)C(CC(=NNC(=O)C)C(C=C(CC(C)CC(OC)C1C(OC)CC(C(O1)(O)C(C(N2C(CCCC2)C(O3)=O)=O)=O)C)C)C[C@H]=C)O)CCC(C4OC)O
InChi:	InChI=1S/C46H73N3O12/c1-11-14-33-20-26(2)19-27(3)21-39(58-9)42-40(59-10)23-29(5)46(56,61-42)43(53)44(54)49-18-13-12-15-35(49)45(55)60-41(30(6)37(52)25-34(33)48-47-31(7)50)28(4)22-32-16-17-36(51)38(24-32)57-8/h11,20,22,27,29-30,32-33,35-42,51-52,56H,1,12-19,21,23-25H2,2-10H3,(H,47,50)/b26-20+,28-22+,48-34-/t27-,29+,30+,32-,33+,35-,36+,37-,38+,39-,40-,41+,42+,46+/m0/s1
Synonyms:	APX879
Definition date:	2020-01-23
Last modified:	2021-03-01
Release date:	2020-12-16
Identifier:	N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide

IMG
Name:	1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBITOL
Formula:	C11 H15 N5 O4
SMILES:	O=C1NC(=Nc2c1ncc2C3NC(CO)C(O)C3O)N
InChi:	InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1
Synonyms:	IMMUCILLIN-G
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

IQB

IQB
Name:	N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE
Formula:	C20 H20 Br N3 O2 S
SMILES:	Brc1ccc(cc1)C=CCNCCNS(=O)(=O)c2cccc3c2ccnc3
InChi:	InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
Synonyms:	H-89
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide

ITQ

ITQ
Name:	1,2,3,4-Tetrahydrogen Staurosporine
Formula:	C28 H28 N4 O3
SMILES:	O=C4N=Cc3c2c1ccccc1n7c2c5n(c6c(c5c34)CCCC6)C8OC7(C)C(OC)C(NC)C8
InChi:	InChI=1S/C28H28N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h5,7,9,11,13,17,20,26,29H,4,6,8,10,12H2,1-3H3/t17-,20-,26-,28+/m1/s1
Synonyms:	Staurosporine Analogue - AFN941
Definition date:	2013-03-14
Last modified:	2021-03-01
Release date:	2013-03-27
Identifier:	(5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,10,11,12,13-octahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one

RPG

RPG
Name:	(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid
Formula:	C20 H32 O4
SMILES:	CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CCCCCCC(O)=O
InChi:	InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
Synonyms:	PROSTAGLANDIN A1 (PGA1)
Definition date:	2017-08-17
Last modified:	2021-03-01
Release date:	2018-12-26
Identifier:	7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid

RR1

RR1
Name:	5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLAMINO)-4-HYDROXY-3-(2-SULFO-PHENYLAZO)-NAPHTHALENE-2,7-DISULFONIC ACID
Formula:	C19 H16 N8 O10 S3
SMILES:	O=S(=O)(O)c4ccccc4/N=N/c2c(O)c1c(cc(cc1cc2S(=O)(=O)O)S(=O)(=O)O)Nc3nc(nc(n3)N)N
InChi:	InChI=1S/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-26+
Synonyms:	REACTIVE RED 1 DYE
Definition date:	2001-03-07
Last modified:	2021-03-01
Identifier:	5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

RR6

RR6
Name:	3-HYDROXY-7-(4-{1-[2-HYDROXY-3-(2-HYDROXY-5-SULFO-PHENYLAZO)-BENZYL]-2-SULFO-ETHYLAMINO}-[1,2,5]TRIAZIN-2-YLAMINO)-2-(2-HYDROXY-5-SULFO-PHENYLAZO)-NAPTHALENE-1,8-DISULFONIC ACID
Formula:	C35 H25 N9 O22 S6
SMILES:	O=S(=O)(O)c7cc(/N=N/c2c(O)c1ccc(c(c1cc2S(=O)(=O)O)S(=O)(=O)O)Nc3ncnc(n3)Nc4c(c6c(cc4)c(O)c(/N=N/c5cc(ccc5O)S(=O)(=O)O)c(c6)S(=O)(=O)O)S(=O)(=O)O)c(O)cc7
InChi:	InChI=1S/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-41+,44-42+
Synonyms:	AZO-DYE RR6 HAPTEN
Definition date:	2000-07-14
Last modified:	2021-03-01
Identifier:	2,2'-(1,3,5-triazine-2,4-diyldiimino)bis{5-hydroxy-6-[(E)-(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid}

EZO

EZO
Name:	2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic acid
Formula:	C18 H14 Cl N3 O2 S
SMILES:	CN(N=Cc1ccccc1C(O)=O)c2scc(n2)c3ccccc3Cl
InChi:	InChI=1S/C18H14ClN3O2S/c1-22(20-10-12-6-2-3-7-13(12)17(23)24)18-21-16(11-25-18)14-8-4-5-9-15(14)19/h2-11H,1H3,(H,23,24)/b20-10+
Definition date:	2020-02-27
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	2-[(~{E})-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic acid

F4X

F4X
Name:	8-[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]octanoic acid
Formula:	C32 H42 N O8
SMILES:	CC1(C)c2ccccc2[N+](=C1C=Cc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)cc3)CCCCCCCC(O)=O
InChi:	InChI=1S/C32H41NO8/c1-32(2)23-10-7-8-11-24(23)33(19-9-5-3-4-6-12-27(35)36)26(32)18-15-21-13-16-22(17-14-21)40-31-30(39)29(38)28(37)25(20-34)41-31/h7-8,10-11,13-18,25,28-31,34,37-39H,3-6,9,12,19-20H2,1-2H3/p+1/b18-15+/t25-,28+,29+,30-,31-/m1/s1
Definition date:	2020-03-31
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	8-[2-[(~{E})-2-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]octanoic acid

F6L

F6L
Name:	4-[[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]methyl]benzoic acid
Formula:	C32 H34 N O8
SMILES:	CC1(C)c2ccccc2[N+](=C1C=Cc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)cc3)Cc5ccc(cc5)C(O)=O
InChi:	InChI=1S/C32H33NO8/c1-32(2)23-5-3-4-6-24(23)33(17-20-7-12-21(13-8-20)30(38)39)26(32)16-11-19-9-14-22(15-10-19)40-31-29(37)28(36)27(35)25(18-34)41-31/h3-16,25,27-29,31,34-37H,17-18H2,1-2H3/p+1/b16-11+/t25-,27+,28+,29-,31-/m1/s1
Definition date:	2020-04-02
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	4-[[2-[(~{E})-2-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]methyl]benzoic acid

V9S

V9S
Name:	6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid
Formula:	C35 H31 N5 O4 S
SMILES:	s5c(N/N=C4/c3c(ccc(c1ccc(c(C(O)=O)n1)OCCc2ccccc2)c3)CCC4)nc(c5)C(NCc6ccccc6)=O
InChi:	InChI=1S/C35H31N5O4S/c41-33(36-21-24-10-5-2-6-11-24)30-22-45-35(38-30)40-39-29-13-7-12-25-14-15-26(20-27(25)29)28-16-17-31(32(37-28)34(42)43)44-19-18-23-8-3-1-4-9-23/h1-6,8-11,14-17,20,22H,7,12-13,18-19,21H2,(H,36,41)(H,38,40)(H,42,43)/b39-29+
Definition date:	2020-07-21
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid

GVU

GVU
Name:	(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-9-methyl-2-[(1E,3E)-3-methyl-5-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-3-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyl-5-oxidanyl-deca-2,6,8-trienoic acid
Formula:	C36 H52 O11
SMILES:	CCCC[C]1(CC[C]2(CC[CH](C)[CH](CC=C(C)C=C[CH](O)[CH](C)C=CC(O)=O)O2)O[CH]1C=CC(C)=CC(O)=O)OC(=O)CCC(O)=O
InChi:	InChI=1S/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11+,24-9+,25-23+/t26-,27-,28-,29+,30-,35+,36-/m0/s1
Definition date:	2020-09-29
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	(2~{E},4~{S},5~{S},6~{E},8~{E})-10-[(2~{S},3~{R},6~{S},8~{R},9~{S})-3-butyl-9-methyl-2-[(1~{E},3~{E})-3-methyl-5-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-3-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyl-5-oxidanyl-deca-2,6,8-trienoic acid

QS2

QS2
Name:	9-cis-okenone
Formula:	C41 H54 O2
SMILES:	COC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)c(C)c1C
InChi:	InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22-,36-24+
Definition date:	2020-07-31
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{Z},24~{E})-2-methoxy-2,6,10,14,19,23-hexamethyl-25-(2,3,4-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-5-one

QSE

QSE
Name:	all-trans okenone
Formula:	C41 H54 O2
SMILES:	COC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)c(C)c1C
InChi:	InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+
Definition date:	2020-07-31
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E})-2-methoxy-2,6,10,14,19,23-hexamethyl-25-(2,3,4-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-5-one

MXB

MXB
Name:	(R,E)-2-(hydroxyimino)-N-(3-(4-((2-methyl-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-phenylpropyl)acetamide
Formula:	C18 H21 N7 O2
SMILES:	Cc1nccn1Cc2cn(CC[CH](NC(=O)C=NO)c3ccccc3)nn2
InChi:	InChI=1S/C18H21N7O2/c1-14-19-8-10-24(14)12-16-13-25(23-22-16)9-7-17(21-18(26)11-20-27)15-5-3-2-4-6-15/h2-6,8,10-11,13,17,27H,7,9,12H2,1H3,(H,21,26)/b20-11+/t17-/m1/s1
Synonyms:	(2~{E})-2-hydroxyimino-~{N}-[(1~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide
Definition date:	2019-10-28
Last modified:	2021-02-12
Release date:	2020-07-15
Identifier:	(2~{E})-2-hydroxyimino-~{N}-[(1~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide

R6B

R6B
Name:	(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid
Formula:	C23 H27 N O2
SMILES:	CC(C)N1CCC(C)(C)c2cc(ccc12)c3ccc(C=CC(O)=O)cc3
InChi:	InChI=1S/C23H27NO2/c1-16(2)24-14-13-23(3,4)20-15-19(10-11-21(20)24)18-8-5-17(6-9-18)7-12-22(25)26/h5-12,15-16H,13-14H2,1-4H3,(H,25,26)/b12-7+
Definition date:	2020-09-03
Last modified:	2021-02-12
Release date:	2021-02-17
Identifier:	(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid

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