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PDB Info pages Status search Chemie search: 44311 results BIRD

08Y

08Y
Name:	bromoergocryptine
Formula:	C32 H40 Br N5 O5
SMILES:	Brc7nc6cccc5C4=CC(C(=O)NC1(OC3(O)N(C1=O)C(C(=O)N2CCCC23)CC(C)C)C(C)C)CN(C)C4Cc7c56
InChi:	InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
Synonyms:	bromocriptine
Definition date:	2011-10-31
Last modified:	2021-03-01
Identifier:	(5alpha,5'beta)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman

HID

HID
Name:	(5-hydroxy-1H-indol-3-yl)acetic acid
Formula:	C10 H9 N O3
SMILES:	OC(=O)Cc1c[nH]c2ccc(O)cc12
InChi:	InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
Synonyms:	5-hydroxy-indole acetate
Definition date:	2010-02-08
Last modified:	2021-03-01
Identifier:	2-(5-hydroxy-1H-indol-3-yl)ethanoic acid

097

097
Name:	(2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide
Formula:	C15 H29 N3 O5
SMILES:	CNC(=O)[CH](NC(=O)[CH](CC(C)C)[CH](O)C(=O)NO)C(C)(C)C
InChi:	InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
Synonyms:	MARIMASTAT
Definition date:	2003-10-16
Last modified:	2021-03-01
Identifier:	(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-butan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide

09L

09L
Name:	4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one
Formula:	C24 H23 F N4 O3
SMILES:	O=C(N4CCN(C(=O)c1c(F)ccc(c1)CC3=NNC(=O)c2c3cccc2)CC4)C5CC5
InChi:	InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
Synonyms:	Olaparib
Definition date:	2011-11-03
Last modified:	2021-03-01
Identifier:	4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one

09N

09N
Name:	(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
Formula:	C44 H83 N O9
SMILES:	O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCC=C/CC=C/CCCCC
InChi:	InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1
Synonyms:	C20:2-alpha-galactosylceramide
Definition date:	2011-11-04
Last modified:	2021-03-01
Identifier:	(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide

HJ1

HJ1
Name:	N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide
Formula:	C11 H16 N2 O3
SMILES:	C(N)CC(NCCc1cc(c(cc1)O)O)=O
InChi:	InChI=1S/C11H16N2O3/c12-5-3-11(16)13-6-4-8-1-2-9(14)10(15)7-8/h1-2,7,14-15H,3-6,12H2,(H,13,16)
Synonyms:	beta-alanyl-dopamine
Definition date:	2018-07-03
Last modified:	2021-03-01
Release date:	2019-01-30
Identifier:	N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide

HL0

HL0
Name:	N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide
Formula:	C14 H25 N O3
SMILES:	O=C1OCCC1NC(=O)CCCCCCCCC
InChi:	InChI=1S/C14H25NO3/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1
Synonyms:	N-decanoyl-L-homoserine lactone
Definition date:	2011-02-15
Last modified:	2021-03-01
Identifier:	N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide

S80

S80
Name:	N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-METHOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE
Formula:	C20 H37 N3 O6
SMILES:	O=C(NO)C(CCCO)C(C(=O)NC1C(=O)N(CCOC)CCCC1)CC(C)C
InChi:	InChI=1S/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1
Synonyms:	A DISUBSTITUTED SUCCINYL CAPROLACTAM HYDROXYMATE MMP3 INHIBITOR
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	(2S,3R)-N~1~-hydroxy-2-(3-hydroxypropyl)-N~4~-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)butanediamide

0CZ

0CZ
Name:	4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol
Formula:	C15 H10 F6 O2
SMILES:	FC(F)(F)C(c1ccc(O)cc1)(c2ccc(O)cc2)C(F)(F)F
InChi:	InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H
Synonyms:	BISPHENOL AF
Definition date:	2011-12-13
Last modified:	2021-03-01
Identifier:	4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol

0DB

0DB
Name:	N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-L-tryptophan
Formula:	C28 H32 N2 O5
SMILES:	O=C(O)C(CCc1ccccc1)CC4(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)CCCC4
InChi:	InChI=1S/C28H32N2O5/c31-25(32)20(13-12-19-8-2-1-3-9-19)17-28(14-6-7-15-28)27(35)30-24(26(33)34)16-21-18-29-23-11-5-4-10-22(21)23/h1-5,8-11,18,20,24,29H,6-7,12-17H2,(H,30,35)(H,31,32)(H,33,34)/t20-,24+/m1/s1
Synonyms:	CCT
Definition date:	2008-11-12
Last modified:	2021-03-01
Identifier:	N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-L-tryptophan

S8F

S8F
Name:	3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine
Formula:	C17 H18 F N5
SMILES:	Fc1cccc(c1)CCCNCc2nc(ncc2)n3ccnc3
InChi:	InChI=1S/C17H18FN5/c18-15-5-1-3-14(11-15)4-2-7-19-12-16-6-8-21-17(22-16)23-10-9-20-13-23/h1,3,5-6,8-11,13,19H,2,4,7,12H2
Synonyms:	N-(2-(1H-IMIDAZOL-1-YL)-4-PYRIMIDYLMETHYL)-3-(3-FLUOROPHENYL)PROPAN-1-AMINE
Definition date:	2014-10-21
Last modified:	2021-03-01
Release date:	2014-12-24
Identifier:	3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine

0DS

0DS
Name:	N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide
Formula:	C23 H36 N4 O5
SMILES:	O=C(NO)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(C)C)CC(C)C
InChi:	InChI=1S/C23H36N4O5/c1-14(2)10-17(13-20(28)27-32)22(30)26-19(11-15(3)4)23(31)25-18(21(24)29)12-16-8-6-5-7-9-16/h5-9,14-15,17-19,32H,10-13H2,1-4H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,28)/t17-,18+,19+/m1/s1
Synonyms:	ICI U24522
Definition date:	2008-11-10
Last modified:	2021-03-01
Identifier:	N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide

0E9

0E9
Name:	benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate
Formula:	C43 H52 N4 O7
SMILES:	O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccccc2)C(O)C(NC(=O)C(NC(=O)OCc3ccccc3)C(C)C)Cc4ccccc4)C(C)C
InChi:	InChI=1S/C43H52N4O7/c1-29(2)37(46-42(51)53-27-33-21-13-7-14-22-33)40(49)44-35(25-31-17-9-5-10-18-31)39(48)36(26-32-19-11-6-12-20-32)45-41(50)38(30(3)4)47-43(52)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,48H,25-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t35-,36-,37-,38-/m0/s1
Synonyms:	A-74704
Definition date:	2008-11-07
Last modified:	2021-03-01
Identifier:	benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate (non-preferred name)

S91

S91
Name:	[4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID
Formula:	C20 H19 N5 O3
SMILES:	O=C(O)Cc1ccc(cc1)Nc2nc(c(cn2)C(=O)N)Nc3cc(ccc3)C
InChi:	InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)
Synonyms:	(4-{[5-CARBAMOYL-4-(3-METHYLANILINO)PYRIMIDIN-2-YL]AMINO}PHENYL)ACETIC ACID
Definition date:	2005-03-22
Last modified:	2021-03-01
Identifier:	[4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid

0ET

0ET
Name:	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-[(2R)-2-oxidanylundecyl]sulfanylethylamino]propyl]amino]butyl] hydrogen phosphate
Formula:	C32 H58 N7 O17 P3 S
SMILES:	O=C(NCCSCC(O)CCCCCCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:	InChI=1S/C32H58N7O17P3S/c1-4-5-6-7-8-9-10-11-21(40)17-60-15-14-34-23(41)12-13-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-16-22-26(55-57(45,46)47)25(42)31(54-22)39-20-38-24-28(33)36-19-37-29(24)39/h19-22,25-27,31,40,42-43H,4-18H2,1-3H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,22-,25-,26-,27+,31-/m1/s1
Synonyms:	undecan-2-one-CoA
Definition date:	2012-08-08
Last modified:	2021-03-01
Release date:	2012-08-24
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxyundecyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)

78M

78M
Name:	(2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE
Formula:	C18 H34 O4
SMILES:	O=C(OCC(O)CO)CCCCCC=C/CCCCCCC
InChi:	InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h8-9,17,19-20H,2-7,10-16H2,1H3/b9-8-/t17-/m0/s1
Synonyms:	7.8 MONOACYLGLYCEROL
Definition date:	2012-01-19
Last modified:	2021-03-01
Release date:	2013-02-01
Identifier:	(2S)-2,3-dihydroxypropyl (7Z)-pentadec-7-enoate

78N

78N
Name:	(2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE
Formula:	C18 H34 O4
SMILES:	O=C(OCC(O)CO)CCCCCC=C/CCCCCCC
InChi:	InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h8-9,17,19-20H,2-7,10-16H2,1H3/b9-8-/t17-/m1/s1
Synonyms:	7.8 MONOACYLGLYCEROL (2R)
Definition date:	2012-01-19
Last modified:	2021-03-01
Release date:	2013-02-01
Identifier:	(2R)-2,3-dihydroxypropyl (7Z)-pentadec-7-enoate

78P

78P
Name:	(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium
Formula:	C13 H16 N4 O
SMILES:	O=C(N)c3c1c(nc(n1)C2(NCCC2)C)ccc3
InChi:	InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
Synonyms:	Veliparib
Definition date:	2007-10-09
Last modified:	2021-03-01
Identifier:	2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide

791

791
Name:	2-PHENYLMALONIC ACID
Formula:	C9 H8 O4
SMILES:	O=C(O)C(C(=O)O)c1ccccc1
InChi:	InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
Synonyms:	RU78191
Definition date:	2003-06-20
Last modified:	2021-03-01
Identifier:	phenylpropanedioic acid

799

799
Name:	2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide
Formula:	C24 H28 N8 O2
SMILES:	C(N)(C(C)(C)n5cc(c1cc2c(cc1)c3n(CCO2)cc(n3)c4nc(C)nn4C(C)C)cn5)=O
InChi:	InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
Synonyms:	taselisib
Definition date:	2016-09-13
Last modified:	2021-03-01
Release date:	2017-01-11
Identifier:	2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide

79A

79A
Name:	3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
Formula:	C17 H12 F3 N O4 S
SMILES:	N#Cc1cc(cc(c1)F)Oc2ccc(c3c2CC(C3O)(F)F)S(C)(=O)=O
InChi:	InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1
Synonyms:	PT2385
Definition date:	2016-09-14
Last modified:	2021-03-01
Release date:	2016-09-21
Identifier:	3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile

SAY

SAY
Name:	[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-4-methanoyl-phenyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C12 H15 O8 P
SMILES:	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)c2ccc(C=O)c(O)c2
InChi:	InChI=1S/C12H15O8P/c13-5-8-2-1-7(3-9(8)14)11-4-10(15)12(20-11)6-19-21(16,17)18/h1-3,5,10-12,14-15H,4,6H2,(H2,16,17,18)/t10-,11+,12+/m0/s1
Synonyms:	2'-DEOXY-1'-(3-HYDROXY-4-FORMYLPHENYL)RIBOSE-5'-MONOPHOSPHATE
Definition date:	2010-11-15
Last modified:	2021-03-01
Identifier:	[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-4-methanoyl-phenyl)oxolan-2-yl]methyl dihydrogen phosphate

SB4

SB4
Name:	4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE
Formula:	C18 H19 F N6
SMILES:	Fc1ccc(cc1)c3ncn(c3c2nc(ncc2)N)C4CCNCC4
InChi:	InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)
Synonyms:	SB220025
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	4-[4-(4-fluorophenyl)-1-piperidin-4-yl-1H-imidazol-5-yl]pyrimidin-2-amine

SB8

SB8
Name:	2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE
Formula:	C16 H15 N O4
SMILES:	O=CN(O)CCOc1cc(ccc1)C(=O)c2ccccc2
InChi:	InChI=1S/C16H15NO4/c18-12-17(20)9-10-21-15-8-4-7-14(11-15)16(19)13-5-2-1-3-6-13/h1-8,11-12,20H,9-10H2
Synonyms:	SB-543668
Definition date:	2005-08-15
Last modified:	2021-03-01
Identifier:	N-hydroxy-N-{2-[3-(phenylcarbonyl)phenoxy]ethyl}formamide

7AN

7AN
Name:	~{N}-[2-(1~{H}-indol-3-yl)ethyl]ethanamide
Formula:	C12 H14 N2 O
SMILES:	CC(=O)NCCc1c[nH]c2ccccc12
InChi:	InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)
Synonyms:	N-acetyltryptamine
Definition date:	2016-06-24
Last modified:	2021-03-01
Release date:	2017-07-05
Identifier:	~{N}-[2-(1~{H}-indol-3-yl)ethyl]ethanamide

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