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PDB Info pages Status search Chemie search: 44216 results BIRD

B3U

B3U
Name:	2-amino-L-histidine
Formula:	C6 H10 N4 O2
SMILES:	O=C(O)C(N)Cc1cnc(N)n1
InChi:	InChI=1S/C6H10N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h2,4H,1,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1
Definition date:	2007-11-07
Last modified:	2024-09-27
Identifier:	2-amino-L-histidine

B3X

B3X
Name:	(3S)-3,5-DIAMINO-5-OXOPENTANOIC ACID
Formula:	C5 H10 N2 O3
SMILES:	O=C(N)CC(N)CC(=O)O
InChi:	InChI=1S/C5H10N2O3/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
Definition date:	2007-02-28
Last modified:	2024-09-27
Identifier:	(3S)-3,5-diamino-5-oxopentanoic acid

B3Y

B3Y
Name:	(3S)-3-AMINO-4-(4-HYDROXYPHENYL)BUTANOIC ACID
Formula:	C10 H13 N O3
SMILES:	O=C(O)CC(N)Cc1ccc(O)cc1
InChi:	InChI=1S/C10H13NO3/c11-8(6-10(13)14)5-7-1-3-9(12)4-2-7/h1-4,8,12H,5-6,11H2,(H,13,14)/t8-/m0/s1
Definition date:	2007-02-28
Last modified:	2024-09-27
Identifier:	(3S)-3-amino-4-(4-hydroxyphenyl)butanoic acid

B4H

B4H
Name:	N-methylidene-3-nitrobenzamide
Formula:	C8 H6 N2 O3
SMILES:	O=[N+](c1cc(ccc1)C(=O)N=C)[O-]
InChi:	InChI=1S/C8H6N2O3/c1-9-8(11)6-3-2-4-7(5-6)10(12)13/h2-5H,1H2
Definition date:	2015-09-30
Last modified:	2024-09-27
Release date:	2016-09-21
Identifier:	N-methylidene-3-nitrobenzamide

B59

B59
Name:	1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carbaldehyde
Formula:	C9 H8 N4 O4
SMILES:	O=C1N(C(=O)N(C=2NC(=O)C(=NC1=2)C=O)C)C
InChi:	InChI=1S/C9H8N4O4/c1-12-6-5(8(16)13(2)9(12)17)10-4(3-14)7(15)11-6/h3H,1-2H3,(H,11,15)
Definition date:	2009-04-24
Last modified:	2024-09-27
Identifier:	1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carbaldehyde

B5I

B5I
Name:	2-propyl-L-norvaline
Formula:	C8 H17 N O2
SMILES:	CCCC(N)(CCC)C(=O)O
InChi:	InChI=1S/C8H17NO2/c1-3-5-8(9,6-4-2)7(10)11/h3-6,9H2,1-2H3,(H,10,11)
Definition date:	2022-09-21
Last modified:	2024-09-27
Release date:	2024-09-04
Identifier:	2-propyl-L-norvaline

B6D

B6D
Name:	2,4-bisacetamido-2,4,6-trideoxy-beta-D-glucopyranose
Formula:	C10 H18 N2 O5
SMILES:	O=C(NC1C(OC(O)C(NC(=O)C)C1O)C)C
InChi:	InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8-,9+,10-/m1/s1
Synonyms:	2,4-bis(acetylamino)-2,4,6-trideoxy-beta-D-glucopyranose
Definition date:	2008-05-01
Last modified:	2024-09-27
Identifier:	2,4-bis(acetylamino)-2,4,6-trideoxy-beta-D-glucopyranose

B6Y

B6Y
Name:	(1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C26 H46 N4 O10 S
SMILES:	C(=O)(NC(C(=O)NC(CC1CCNC1=O)C(S(=O)(=O)O)O)CC(C)C)OC2(CCN(CC2)C(=O)OC(C)(C)C)CC
InChi:	InChI=1S/C26H46N4O10S/c1-7-26(9-12-30(13-10-26)24(35)40-25(4,5)6)39-23(34)29-18(14-16(2)3)21(32)28-19(22(33)41(36,37)38)15-17-8-11-27-20(17)31/h16-19,22,33H,7-15H2,1-6H3,(H,27,31)(H,28,32)(H,29,34)(H,36,37,38)/t17-,18-,19-,22+/m0/s1
Synonyms:	bound form
Definition date:	2017-08-02
Last modified:	2024-09-27
Release date:	2018-04-04
Identifier:	(1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

B77

B77
Name:	2-[(2-methoxy-5-methylphenoxy)methyl]pyridine
Formula:	C14 H15 N O2
SMILES:	O(c1cc(ccc1OC)C)Cc2ncccc2
InChi:	InChI=1S/C14H15NO2/c1-11-6-7-13(16-2)14(9-11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3
Definition date:	2009-07-21
Last modified:	2024-09-27
Identifier:	2-[(2-methoxy-5-methylphenoxy)methyl]pyridine

B78

B78
Name:	4-[(5-methoxy-2-methylphenoxy)methyl]pyridine
Formula:	C14 H15 N O2
SMILES:	O(c1cc(OC)ccc1C)Cc2ccncc2
InChi:	InChI=1S/C14H15NO2/c1-11-3-4-13(16-2)9-14(11)17-10-12-5-7-15-8-6-12/h3-9H,10H2,1-2H3
Definition date:	2009-07-21
Last modified:	2024-09-27
Identifier:	4-[(5-methoxy-2-methylphenoxy)methyl]pyridine

B7X

B7X
Name:	(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name)
Formula:	C26 H40 N7 O20 P3 S
SMILES:	c1nc(c2c(n1)n(cn2)C3C(O)C(C(COP(=O)(O)OP(OCC(C(O)C(=O)NCCC(NCCSC(CC(=O)CC(O)=O)=O)=O)(C)C)(=O)O)O3)OP(O)(O)=O)N
InChi:	InChI=1S/C26H40N7O20P3S/c1-26(2,21(40)24(41)29-4-3-15(35)28-5-6-57-17(38)8-13(34)7-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-20(52-54(42,43)44)19(39)25(51-14)33-12-32-18-22(27)30-11-31-23(18)33/h11-12,14,19-21,25,39-40H,3-10H2,1-2H3,(H,28,35)(H,29,41)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t14-,19-,20-,21+,25-/m1/s1
Definition date:	2019-01-21
Last modified:	2024-09-27
Release date:	2019-09-11
Identifier:	(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name)

B7Y

B7Y
Name:	methyl (2S)-2-[[3-(4-chloranylbutanoyl)phenyl]carbonylamino]-3-methyl-butanoate
Formula:	C17 H22 Cl N O4
SMILES:	COC(=O)[CH](NC(=O)c1cccc(c1)C(=O)CCCCl)C(C)C
InChi:	InChI=1S/C17H22ClNO4/c1-11(2)15(17(22)23-3)19-16(21)13-7-4-6-12(10-13)14(20)8-5-9-18/h4,6-7,10-11,15H,5,8-9H2,1-3H3,(H,19,21)/t15-/m0/s1
Definition date:	2023-05-17
Last modified:	2024-09-27
Release date:	2024-05-15
Identifier:	methyl (2~{S})-2-[[3-(4-chloranylbutanoyl)phenyl]carbonylamino]-3-methyl-butanoate

B7Z

B7Z
Name:	8-[4-[2-(4-propanoylpiperazin-1-yl)ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Formula:	C19 H23 N7 O2
SMILES:	CCC(=O)N1CCN(CC1)CCc2cnn(c2)c3nccc4C(=O)NC=Nc34
InChi:	InChI=1S/C19H23N7O2/c1-2-16(27)25-9-7-24(8-10-25)6-4-14-11-23-26(12-14)18-17-15(3-5-20-18)19(28)22-13-21-17/h3,5,11-13H,2,4,6-10H2,1H3,(H,21,22,28)
Definition date:	2017-09-20
Last modified:	2024-09-27
Release date:	2018-05-02
Identifier:	8-[4-[2-(4-propanoylpiperazin-1-yl)ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

B8R

B8R
Name:	(2S,10R)-2,10-diamino-11-(dimethylamino)-11-oxoundecanoic acid
Formula:	C13 H27 N3 O3
SMILES:	C(C(CCCCCCCC(N)C(=O)N(C)C)N)(=O)O
InChi:	InChI=1S/C13H27N3O3/c1-16(2)12(17)10(14)8-6-4-3-5-7-9-11(15)13(18)19/h10-11H,3-9,14-15H2,1-2H3,(H,18,19)/t10-,11+/m1/s1
Definition date:	2019-01-22
Last modified:	2024-09-27
Release date:	2019-02-13
Identifier:	(2S,10R)-2,10-diamino-11-(dimethylamino)-11-oxoundecanoic acid

B8Z

B8Z
Name:	~{N}-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[(4-fluoranylphenoxy)methyl]-1,3-thiazole-4-carboxamide
Formula:	C20 H16 F N3 O4 S2
SMILES:	COc1cc2sc(NC(=O)c3csc(COc4ccc(F)cc4)n3)nc2cc1OC
InChi:	InChI=1S/C20H16FN3O4S2/c1-26-15-7-13-17(8-16(15)27-2)30-20(23-13)24-19(25)14-10-29-18(22-14)9-28-12-5-3-11(21)4-6-12/h3-8,10H,9H2,1-2H3,(H,23,24,25)
Definition date:	2022-03-26
Last modified:	2024-09-27
Release date:	2023-03-22
Identifier:	~{N}-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[(4-fluoranylphenoxy)methyl]-1,3-thiazole-4-carboxamide

B92

B92
Name:	(3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid
Formula:	C29 H35 N5 O9
SMILES:	CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C2CCCC[CH]2N3N1C(=O)N(C[CH](CCC(O)=O)NC(=O)Cc4ccccc4)C3=O
InChi:	InChI=1S/C29H35N5O9/c1-17(35)21(15-26(39)40)31-27(41)23-14-19-9-5-6-10-22(19)33-28(42)32(29(43)34(23)33)16-20(11-12-25(37)38)30-24(36)13-18-7-3-2-4-8-18/h2-4,7-8,14,20-23H,5-6,9-13,15-16H2,1H3,(H,30,36)(H,31,41)(H,37,38)(H,39,40)/t20-,21-,22-,23-/m0/s1
Definition date:	2009-11-05
Last modified:	2024-09-27
Identifier:	(3S)-3-[[(5S,10aS)-2-[(2S)-5-hydroxy-5-oxo-2-(2-phenylethanoylamino)pentyl]-1,3-dioxo-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonylamino]-4-oxo-pentanoic acid

B93

B93
Name:	(3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid
Formula:	C29 H35 N7 O7
SMILES:	CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C(CC2CCCCC2)CN3N1C(=O)N(CCNC(=O)c4ccc5[nH]cnc5c4)C3=O
InChi:	InChI=1S/C29H35N7O7/c1-17(37)22(14-25(38)39)33-27(41)24-12-19(11-18-5-3-2-4-6-18)15-35-28(42)34(29(43)36(24)35)10-9-30-26(40)20-7-8-21-23(13-20)32-16-31-21/h7-8,12-13,16,18,22,24H,2-6,9-11,14-15H2,1H3,(H,30,40)(H,31,32)(H,33,41)(H,38,39)/t22-,24-/m0/s1
Definition date:	2009-11-05
Last modified:	2024-09-27
Identifier:	(3S)-3-[[(8S)-2-[2-(1H-benzimidazol-5-ylcarbonylamino)ethyl]-6-(cyclohexylmethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid

B94

B94
Name:	(3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid
Formula:	C26 H30 Cl N5 O9
SMILES:	CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C[CH](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C(=O)N(CCCC(O)=O)C3=O
InChi:	InChI=1S/C26H30ClN5O9/c1-15(33)19(14-23(37)38)29-24(39)20-9-8-18(10-11-28-21(34)13-16-4-6-17(27)7-5-16)31-25(40)30(26(41)32(20)31)12-2-3-22(35)36/h4-9,18-20H,2-3,10-14H2,1H3,(H,28,34)(H,29,39)(H,35,36)(H,37,38)/t18-,19-,20-/m0/s1
Definition date:	2009-11-05
Last modified:	2024-09-27
Identifier:	(3S)-3-[[(5R,8S)-5-[2-[2-(4-chlorophenyl)ethanoylamino]ethyl]-2-(4-hydroxy-4-oxo-butyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid

B9D

B9D
Name:	5-fluoro-alpha-L-idopyranose
Formula:	C6 H11 F O6
SMILES:	FC1(OC(O)C(O)C(O)C1O)CO
InChi:	InChI=1S/C6H11FO6/c7-6(1-8)4(11)2(9)3(10)5(12)13-6/h2-5,8-12H,1H2/t2-,3-,4+,5-,6+/m1/s1
Synonyms:	(2R,3R,4R,5S,6R)-6-fluoranyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Definition date:	2009-08-18
Last modified:	2024-09-27
Identifier:	(2R,3R,4R,5S,6R)-6-fluoro-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrol (non-preferred name)

BA0

BA0
Name:	(7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C27 H31 N5 O3
SMILES:	C1CN(C(CC)=O)CCC1C3CCNc2c(C(N)=O)c(nn23)c4ccc(cc4)Oc5ccccc5
InChi:	InChI=1S/C27H31N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h3-11,18,22,29H,2,12-17H2,1H3,(H2,28,34)/t22-/m0/s1
Synonyms:	Zanubrutinib
Definition date:	2019-01-30
Last modified:	2024-09-27
Release date:	2019-10-23
Identifier:	(7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

BAA

BAA
Name:	(TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE
Formula:	C11 H21 N3 O4
SMILES:	O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)N)C)C
InChi:	InChI=1S/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	N-(tert-butoxycarbonyl)-L-alanyl-L-alaninamide

BAF

BAF
Name:	(TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE
Formula:	C11 H21 N3 O4
SMILES:	O=C(OC(C)(C)C)NC(C(=O)NC(NC=O)C)C
InChi:	InChI=1S/C11H21N3O4/c1-7(9(16)14-8(2)12-6-15)13-10(17)18-11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,17)(H,14,16)/t7-,8-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	N~2~-(tert-butoxycarbonyl)-N-[(1S)-1-(formylamino)ethyl]-L-alaninamide

BAL

BAL
Name:	BETA-ALANINE
Formula:	C3 H7 N O2
SMILES:	O=C(O)CCN
InChi:	InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	beta-alanine

BB6

BB6
Name:	(2Z)-2-amino-3-sulfanylbut-2-enoic acid
Formula:	C4 H7 N O2 S
SMILES:	O=C(O)/C(N)=C(/S)C
InChi:	InChI=1S/C4H7NO2S/c1-2(8)3(5)4(6)7/h8H,5H2,1H3,(H,6,7)/b3-2-
Definition date:	2009-01-15
Last modified:	2024-09-27
Identifier:	(2Z)-2-amino-3-sulfanylbut-2-enoic acid

BB7

BB7
Name:	(2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid
Formula:	C5 H9 N O3 S
SMILES:	O=C(O)/C(N)=C(/S)COC
InChi:	InChI=1S/C5H9NO3S/c1-9-2-3(10)4(6)5(7)8/h10H,2,6H2,1H3,(H,7,8)/b4-3-
Definition date:	2009-01-15
Last modified:	2024-09-27
Identifier:	(2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid

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