Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
RAS
RAS
Name:(1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine
Formula:C12 H15 N
SMILES:c1cccc2c1CCC2NC/C=C
InChi:InChI=1S/C12H15N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h2-6,12-13H,1,7-9H2/t12-/m1/s1
Synonyms:RASAGILINE, BOUND FORM
Definition date:2004-01-15
Last modified:2021-03-13
Identifier:(1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine
34R
34R
Name:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one
Formula:C30 H28 N6 O3
SMILES:O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N5N=Cc3ccccc3C5c4ccccc4
InChi:InChI=1S/C30H28N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m1/s1
Synonyms:(R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one
Definition date:2012-04-17
Last modified:2021-03-13
Release date:2013-02-08
Identifier:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one
34S
34S
Name:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one
Formula:C30 H28 N6 O3
SMILES:O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N5N=Cc3ccccc3C5c4ccccc4
InChi:InChI=1S/C30H28N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m0/s1
Synonyms:(S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one
Definition date:2012-04-17
Last modified:2021-03-13
Release date:2013-02-08
Identifier:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one
CRE
CRE
Name:GERMACRENE A
Formula:C15 H24
SMILES:C1(=CCCC(=CCC(C(=C)C)CC1)C)C
InChi:InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/t15-/m1/s1
Synonyms:8-ISOPROPENYL-1,5-DIMETHYL-CYCLODECA-1,5-DIENE
Definition date:2000-06-08
Last modified:2021-03-13
Identifier:(1Z,5E,8R)-1,5-dimethyl-8-(1-methylethenyl)cyclodeca-1,5-diene
SPX
SPX
Name:SPHINXOLIDE B
Formula:C53 H85 N O14
SMILES:O=CN(C=CCC(OC)C(C(=O)CCC(C)C(OC)C(C)C1OC(=O)C=CC=C(C)CC(OC)CC2=CC(=O)OC(C(C(OC)CC(OC)C=CC(C)C(O)CC(OC)C=CC1C)C)C2O)C)C
InChi:InChI=1S/C53H85NO14/c1-33-17-15-19-48(58)67-52(39(7)51(66-14)35(3)22-25-44(56)37(5)46(64-12)18-16-26-54(8)32-55)36(4)21-24-41(61-9)30-45(57)34(2)20-23-42(62-10)31-47(65-13)38(6)53-50(60)40(29-49(59)68-53)28-43(27-33)63-11/h15-17,19-21,23-24,26,29,32,34-39,41-43,45-47,50-53,57,60H,18,22,25,27-28,30-31H2,1-14H3/b19-15-,23-20+,24-21+,26-16+,33-17+/t34-,35-,36-,37-,38+,39-,41-,42+,43+,45-,46+,47-,50-,51-,52-,53-/m0/s1
Synonyms:N-((4R,5R,9S,10S,11S,E)-11-((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,21S,23S,24R,25S,29S)-17,29-DIHYDROXY-3,15,21,23-TETRAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN-11-YL)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXODODEC-1-ENYL)-N-METHYLFORMAMIDE
Definition date:2005-08-30
Last modified:2021-03-13
Identifier:N-{(1E,4R,5R,9S,10S,11S)-11-[(3R,5E,7Z,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25S,29S)-17,29-dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-en-1-yl}-N-methylformamide
AAO
AAO
Name:ACARBOSE DERIVED HEXASACCHARIDE
Formula:C37 H63 N O28
SMILES:O(C1C(OC(O)C(O)C1O)CO)C6OC(C(OC5OC(C)C(NC4C=C(CO)C(OC3OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5O)C(O)C6O)CO
InChi:InChI=1S/C37H63NO28/c1-8-15(18(46)25(53)34(58-8)64-31-13(6-42)62-37(28(56)23(31)51)65-30-12(5-41)59-33(57)24(52)21(30)49)38-10-2-9(3-39)29(20(48)16(10)44)63-36-27(55)22(50)32(14(7-43)61-36)66-35-26(54)19(47)17(45)11(4-40)60-35/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,35-,36-,37-/m1/s1
Synonyms:4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE
Definition date:2004-11-18
Last modified:2021-03-13
Identifier:4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
TH2
TH2
Name:TESTOSTERONE HEMISUCCINATE
Formula:C23 H32 O5
SMILES:O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3(C(=CC(=O)CC3)CC4)C
InChi:InChI=1S/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/t16-,17-,18-,19-,22-,23-/m0/s1
Synonyms:4-OXO-4-{[(8ALPHA,9BETA,10ALPHA,13ALPHA,14BETA,17ALPHA)-3-OXOANDROST-4-EN-17-YL]OXY}BUTANOIC ACID
Definition date:2006-01-06
Last modified:2021-03-13
Identifier:4-oxo-4-{[(8alpha,10alpha,13alpha,14beta,17alpha)-3-oxoandrost-4-en-17-yl]oxy}butanoic acid
6Q5
6Q5
Name:Ursolic acid
Formula:C30 H48 O3
SMILES:OC(C32CCC1(C)C5(C(CC=C1C2C(C(CC3)C)C)C4(CCC(O)C(C)(C)C4CC5)C)C)=O
InChi:InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
Synonyms:(3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid
Definition date:2016-05-20
Last modified:2021-03-13
Release date:2017-05-31
Identifier:(3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid
6SA
6SA
Name:ACARBOSE DERIVED HEXASACCHARIDE
Formula:C37 H63 N O28
SMILES:O(C4C(=CC(NC3C(OC(OC2C(O)C(O)C(OCC1OC(O)C(O)C(O)C1O)OC2CO)C(O)C3O)C)C(O)C4O)CO)C6OC(C(OC5OC(CO)C(O)C(O)C5O)C(O)C6O)CO
InChi:InChI=1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-/m1/s1
Synonyms:4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6)-BETA-D-ARABINO-HEXOPYRANOSE
Definition date:2004-09-15
Last modified:2021-03-13
Identifier:4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-beta-D-glucopyranose
72F
72F
Name:N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
Formula:C31 H27 F3 N6 O3
SMILES:c4(C#Cc1c(ccc(c1)NC(=O)c2cccc(c2)C(F)(F)F)C)c3cncnc3n(CCOC)c4CC(C#N)C(=O)NC
InChi:InChI=1S/C31H27F3N6O3/c1-19-7-9-24(39-30(42)21-5-4-6-23(13-21)31(32,33)34)14-20(19)8-10-25-26-17-37-18-38-28(26)40(11-12-43-3)27(25)15-22(16-35)29(41)36-2/h4-7,9,13-14,17-18,22H,11-12,15H2,1-3H3,(H,36,41)(H,39,42)/t22-/m0/s1
Synonyms:N-[3-({6-[(1E)-2-cyano-3-(methylamino)-3-oxoprop-1-en-1-yl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide inhibitor, bound form
Definition date:2016-08-15
Last modified:2021-03-13
Release date:2017-08-16
Identifier:N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
AS4
AS4
Name:ALDOSTERONE
Formula:C21 H28 O5
SMILES:O=C(CO)C3C2(C=O)CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C
InChi:InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
Synonyms:(11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL
Definition date:2005-07-14
Last modified:2021-03-13
Identifier:(11alpha,14beta,17alpha)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al
ASS
ASS
Name:(E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine
Formula:C29 H39 N3 O
SMILES:CC=CN(C)Cc1cc2cc(OCCCC3CCN(CC3)Cc4ccccc4)ccc2n1C
InChi:InChI=1S/C29H39N3O/c1-4-16-30(2)23-27-20-26-21-28(12-13-29(26)31(27)3)33-19-8-11-24-14-17-32(18-15-24)22-25-9-6-5-7-10-25/h4-7,9-10,12-13,16,20-21,24H,8,11,14-15,17-19,22-23H2,1-3H3/b16-4+
Synonyms:ASS234, bound form
Definition date:2014-03-03
Last modified:2021-03-13
Release date:2014-04-02
Identifier:(E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine
F6C
F6C
Name:Chlorophyll F
Formula:C55 H68 Mg N4 O6
SMILES:C(CC(=O)OCC=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C=9C=3N4C(=CC8=N5C(=Cc6c(C)c(CC)c7C=C1N(=C2C=3C(C(=O)C2=C1C)C(=O)OC)[Mg]45n67)C(/C=C)=C8C=O)C=9C
InChi:InChI=1S/C55H69N4O6.Mg/c1-12-38-35(8)42-27-46-39(13-2)41(30-60)47(57-46)28-43-36(9)40(52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)29-45(38)56-42)23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4
Synonyms:[methyl 9-ethenyl-14-ethyl-8-formyl-4,13,18-trimethyl-20-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium
Definition date:2019-07-03
Last modified:2021-03-13
Release date:2020-01-15
Identifier:[methyl 9-ethenyl-14-ethyl-8-formyl-4,13,18-trimethyl-20-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium
2OB
2OB
Name:CHOLESTERYL OLEATE
Formula:C45 H78 O2
SMILES:O=C(OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C)CCCCCCCC=C/CCCCCCCC
InChi:InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
Synonyms:(3BETA,9BETA,14BETA,17ALPHA)-CHOLEST-5-EN-3-YL (9Z)-OCTADEC-9-ENOATE
Definition date:2007-01-09
Last modified:2021-03-13
Identifier:(3beta,9beta,14beta,17alpha)-cholest-5-en-3-yl (9Z)-octadec-9-enoate
29N
29N
Name:1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one
Formula:C12 H21 N3 O3
SMILES:O=C(N1CN(C(=O)CC)CN(C(=O)CC)C1)CC
InChi:InChI=1S/C12H21N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-9H2,1-3H3
Synonyms:1,1',1''-(1,3,5-triazinane-1,3,5-triyl)triprop-2-en-1-one, bound form
Definition date:2013-09-12
Last modified:2021-03-13
Release date:2014-02-05
Identifier:1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one
HWS
HWS
Name:COPROGEN
Formula:C35 H53 Fe N6 O13
SMILES:C6(C1NC(=O)C(CCCN3O[Fe]245(ON(CCC1)C(C=C(/C)CCO)=O2)O=C(N(CCCC(C(OCCC(=CC3=O4)C)=O)NC(C)=O)O5)[C@H]=C(CCO)C)N6)=O
InChi:InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43
Synonyms:{5-[(hydroxy-kappaO){3-[5-(3-{(hydroxy-kappaO)[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino]-3-methyl-5-(oxo-kappaO)pent-3-en-1-yl N~2~-acetyl-N~5~-hydroxy-kappaO-N~5~-[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithinatato(3-)}iron
Definition date:2018-07-27
Last modified:2021-03-13
Release date:2019-04-10
Identifier:{5-[(hydroxy-kappaO){3-[5-(3-{(hydroxy-kappaO)[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino]-3-methyl-5-(oxo-kappaO)pent-3-en-1-yl N~2~-acetyl-N~5~-hydroxy-kappaO-N~5~-[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithinatato(3-)}iron
I3E
I3E
Name:1-(4-ethylphenyl)propan-1-one
Formula:C11 H14 O
SMILES:O=C(c1ccc(cc1)CC)CC
InChi:InChI=1S/C11H14O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h5-8H,3-4H2,1-2H3
Synonyms:1-(4-ethylphenyl)prop-2-en-1-one, bound form
Definition date:2011-07-26
Last modified:2021-03-13
Identifier:1-(4-ethylphenyl)propan-1-one
ION
ION
Name:ARISTOLOCHENE
Formula:C15 H24
SMILES:C2=C1CCCC(C)C1(CC(C(=C)C)C2)C
InChi:InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1
Synonyms:6-ISOPROPENYL-4,4A-DIMETHYL-1,2,3,4,4A,5,6,7-OCTAHYDRO-NAPHTHALENE
Definition date:2000-06-01
Last modified:2021-03-13
Identifier:(4S,4aR,6S)-4,4a-dimethyl-6-(1-methylethenyl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
IS1
IS1
Name:3-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}amino)prop-1-en-1-yl]-1-beta-D-ribofuranosylpyridinium
Formula:C29 H38 N3 O6
SMILES:O=C(c1ccccc1)N2CCC(CC2)CCCCNC(=O)C=Cc3ccc[n+](c3)C4OC(C(O)C4O)CO
InChi:InChI=1S/C29H37N3O6/c33-20-24-26(35)27(36)29(38-24)32-16-6-8-22(19-32)11-12-25(34)30-15-5-4-7-21-13-17-31(18-14-21)28(37)23-9-2-1-3-10-23/h1-3,6,8-12,16,19,21,24,26-27,29,33,35-36H,4-5,7,13-15,17-18,20H2/p+1/b12-11+/t24-,26-,27-,29-/m1/s1
Synonyms:3-((E)-3-(4-(1-benzoylpiperidin-4-yl)butylamino)-3-oxoprop-1-enyl)-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyridinium
Definition date:2009-02-22
Last modified:2021-03-13
Identifier:3-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}amino)prop-1-en-1-yl]-1-beta-D-ribofuranosylpyridinium
IWR
IWR
Name:4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide
Formula:C25 H19 N3 O3
SMILES:O=C(Nc2c1ncccc1ccc2)c3ccc(cc3)N5C(=O)C6C4C=CC(C4)C6C5=O
InChi:InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20-,21+
Synonyms:4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0{2,6}]dec-8-en-4-yl]-N-(quinolin-8-yl)benzamide
Definition date:2011-11-03
Last modified:2021-03-13
Identifier:4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide
Q7G
Q7G
Name:2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside
Formula:C56 H92 O25
SMILES:C6=1C(C5C(CC=1)C4CC3C(C(C2(CCC(CO2)C)O3)C)C4(C)CC5)(CCC(C6)OCCC(COC7C(O)C(O)C(C(O7)CO)OC8C(C(O)C(C(O8)CO)O)O)COC9OC(C(C(C9O)O)OC%10C(C(C(O)C(CO)O%10)O)O)CO)C
InChi:InChI=1S/C56H92O25/c1-24-7-13-56(74-21-24)25(2)37-32(81-56)16-31-29-6-5-27-15-28(8-11-54(27,3)30(29)9-12-55(31,37)4)71-14-10-26(22-72-50-46(69)42(65)48(35(19-59)77-50)79-52-44(67)40(63)38(61)33(17-57)75-52)23-73-51-47(70)43(66)49(36(20-60)78-51)80-53-45(68)41(64)39(62)34(18-58)76-53/h5,24-26,28-53,57-70H,6-23H2,1-4H3/t24-,25+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-,54+,55+,56-/m1/s1
Definition date:2019-09-30
Last modified:2021-03-12
Release date:2021-03-17
Identifier:2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside
OOZ
OOZ
Name:(1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-17-ethyl-25-methoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14,23-tris(oxidanyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
Formula:C42 H67 N O12
SMILES:CC[CH]1C=C(C)C[CH](C)C[CH](O)[CH]2O[C](O)([CH](C)C[CH]2OC)C(=O)C(=O)N3CCCC[CH]3C(=O)O[CH]([CH](C)[CH](O)CC1=O)C(C)=C[CH]4CC[CH](O)[CH](C4)OC
InChi:InChI=1S/C42H67NO12/c1-9-29-17-23(2)16-24(3)18-34(47)38-36(53-8)20-26(5)42(51,55-38)39(48)40(49)43-15-11-10-12-30(43)41(50)54-37(27(6)32(45)22-33(29)46)25(4)19-28-13-14-31(44)35(21-28)52-7/h17,19,24,26-32,34-38,44-45,47,51H,9-16,18,20-22H2,1-8H3/b23-17+,25-19+/t24-,26+,27+,28-,29+,30-,31+,32-,34-,35+,36-,37+,38+,42+/m0/s1
Definition date:2020-03-25
Last modified:2021-03-05
Release date:2021-03-10
Identifier:(1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-17-ethyl-25-methoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14,23-tris(oxidanyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
OP5
OP5
Name:(1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-23,25-dimethoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-(2-oxidanylidenepropyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
Formula:C44 H69 N O13
SMILES:CO[CH]1C[CH](CC[CH]1O)C=C(C)[CH]2OC(=O)[CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH]([CH](C[CH](C)CC(=C[CH](CC(C)=O)C(=O)C[CH](O)[CH]2C)C)OC)[CH](C[CH]4C)OC
InChi:InChI=1S/C44H69NO13/c1-24-16-25(2)18-37(55-8)40-38(56-9)20-27(4)44(53,58-40)41(50)42(51)45-15-11-10-12-32(45)43(52)57-39(26(3)19-30-13-14-33(47)36(22-30)54-7)29(6)34(48)23-35(49)31(17-24)21-28(5)46/h17,19,25,27,29-34,36-40,47-48,53H,10-16,18,20-23H2,1-9H3/b24-17+,26-19+/t25-,27+,29+,30-,31-,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
Definition date:2020-03-25
Last modified:2021-03-05
Release date:2021-03-10
Identifier:(1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-23,25-dimethoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-(2-oxidanylidenepropyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
OP8
OP8
Name:(1aR,3R,5S,6R,7S,9R,10R,17aS,20S,21R,22S,25R,25aR)-25-Ethyl-10,22-dihydroxy-20-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-5,7-dimethoxy-1a,3,9,21-tetramethyloctadecahydro-2H-6,10-epoxyoxireno[p]pyrido[2,1-c][1,4]oxazacyclotricosine-11,12,18,24(1aH,14H)-tetrone
Formula:C43 H69 N O13
SMILES:CC[CH]1[CH]2O[C]2(C)C[CH](C)C[CH](OC)[CH]3O[C](O)([CH](C)C[CH]3OC)C(=O)C(=O)N4CCCC[CH]4C(=O)O[CH]([CH](C)[CH](O)CC1=O)C(C)=C[CH]5CC[CH](O)[CH](C5)OC
InChi:InChI=1S/C43H69NO13/c1-10-28-32(47)21-31(46)26(5)36(24(3)18-27-14-15-30(45)33(20-27)52-7)55-41(50)29-13-11-12-16-44(29)40(49)38(48)43(51)25(4)19-35(54-9)37(56-43)34(53-8)17-23(2)22-42(6)39(28)57-42/h18,23,25-31,33-37,39,45-46,51H,10-17,19-22H2,1-9H3/b24-18+/t23-,25-,26-,27+,28+,29+,30-,31+,33-,34+,35+,36-,37-,39-,42-,43-/m1/s1
Definition date:2020-03-25
Last modified:2021-03-05
Release date:2021-03-10
0GV
0GV
Name:(3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one
Formula:C27 H44 O2
SMILES:O=C1C=C4C(C3C1C2C(C(C(C)CCCC(C)C)CC2)(C)CC3)(CCC(O)C4)C
InChi:InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
Synonyms:7-ketocholesterol
Definition date:2012-01-13
Last modified:2021-03-01
Release date:2013-01-04
Identifier:(3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one

224931

PDB entries from 2024-09-11

PDB statisticsPDBj update infoContact PDBjnumon