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PDB Info pages Status search Chemie search: 44195 results BIRD

A1IVD

A1IVD
Name:	N,N-dimethyl-4-[1'-[2,2,2-tris(fluoranyl)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonyl-benzenesulfonamide
Formula:	C22 H26 F3 N3 O4 S2
SMILES:	CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2CC3(CCN(CC3)CC(F)(F)F)c4ccccc24
InChi:	InChI=1S/C22H26F3N3O4S2/c1-26(2)33(29,30)17-7-9-18(10-8-17)34(31,32)28-15-21(19-5-3-4-6-20(19)28)11-13-27(14-12-21)16-22(23,24)25/h3-10H,11-16H2,1-2H3
Definition date:	2024-11-28
Last modified:	2025-05-30
Release date:	2025-06-04
Identifier:	~{N},~{N}-dimethyl-4-[1'-[2,2,2-tris(fluoranyl)ethyl]spiro[2~{H}-indole-3,4'-piperidine]-1-yl]sulfonyl-benzenesulfonamide

A1IVZ

A1IVZ
Name:	2-[2-oxidanylidene-2-[(4R)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]isoindole-1,3-dione
Formula:	C22 H22 N2 O3
SMILES:	C[CH]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14
InChi:	InChI=1S/C22H22N2O3/c1-14-12-22(2,3)24(18-11-7-6-8-15(14)18)19(25)13-23-20(26)16-9-4-5-10-17(16)21(23)27/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1
Definition date:	2024-12-05
Last modified:	2025-05-30
Release date:	2025-06-04
Identifier:	2-[2-oxidanylidene-2-[(4~{R})-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]isoindole-1,3-dione

A1L7A

A1L7A
Name:	(2~{R})-7-fluoranyl-2-oxidanyl-3-oxidanylidene-4-prop-2-ynyl-1,4-benzoxazine-2-carboxylic acid
Formula:	C12 H8 F N O5
SMILES:	OC(=O)[C]1(O)Oc2cc(F)ccc2N(CC#C)C1=O
InChi:	InChI=1S/C12H8FNO5/c1-2-5-14-8-4-3-7(13)6-9(8)19-12(18,10(14)15)11(16)17/h1,3-4,6,18H,5H2,(H,16,17)/t12-/m1/s1
Definition date:	2025-01-07
Last modified:	2025-05-30
Release date:	2025-06-04
Identifier:	(2~{R})-7-fluoranyl-2-oxidanyl-3-oxidanylidene-4-prop-2-ynyl-1,4-benzoxazine-2-carboxylic acid

C3Y

C3Y
Name:	S-[(1S)-1-HYDROXY-1-(HYDROXYAMINO)ETHYL]-L-CYSTEINE
Formula:	C5 H12 N2 O4 S
SMILES:	O=C(O)C(N)CSC(O)(NO)C
InChi:	InChI=1S/C5H12N2O4S/c1-5(10,7-11)12-2-3(6)4(8)9/h3,7,10-11H,2,6H2,1H3,(H,8,9)/t3-,5-/m0/s1
Definition date:	2007-04-02
Last modified:	2025-05-30
Identifier:	S-[(1S)-1-hydroxy-1-(hydroxyamino)ethyl]-L-cysteine

SXJ

SXJ
Name:	(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid
Formula:	C31 H43 N O4
SMILES:	O=C(O)C12CCC3(C)C4(C(=CC(=O)C3C2CC(C)(C)CC1)C5(CC(C#N)=C(O)C(C5CC4)(C)C)C)C
InChi:	InChI=1S/C31H43NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14,19,21,23,34H,8-13,15-16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1
Definition date:	2014-04-09
Last modified:	2025-05-29
Release date:	2014-06-18
Identifier:	(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid

OPF

OPF
Name:	(2S)-2-[[(2S)-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
Formula:	C21 H30 N2 O4
SMILES:	CCCCCCC(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)C(O)=O
InChi:	InChI=1S/C21H30N2O4/c1-2-3-4-8-13-19(24)23-14-9-12-18(23)20(25)22-17(21(26)27)15-16-10-6-5-7-11-16/h5-7,10-11,17-18H,2-4,8-9,12-15H2,1H3,(H,22,25)(H,26,27)/t17-,18-/m0/s1
Synonyms:	N-enanthoyl-L-prolyl-L-phenylalanine
Definition date:	2019-10-08
Last modified:	2025-05-27
Release date:	2020-09-30
Identifier:	(2~{S})-2-[[(2~{S})-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid

DXX

DXX
Name:	METHYLMALONIC ACID
Formula:	C4 H6 O4
SMILES:	O=C(O)C(C(=O)O)C
InChi:	InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
Definition date:	1999-08-26
Last modified:	2025-05-27
Identifier:	methylpropanedioic acid

U6L

U6L
Name:	(1~{R})-1-(3-ethylphenyl)ethane-1,2-diol
Formula:	C10 H14 O2
SMILES:	CCc1cccc(c1)[CH](O)CO
InChi:	InChI=1S/C10H14O2/c1-2-8-4-3-5-9(6-8)10(12)7-11/h3-6,10-12H,2,7H2,1H3/t10-/m0/s1
Synonyms:	SCHEMBL24015313
Definition date:	2023-09-05
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	(1~{R})-1-(3-ethylphenyl)ethane-1,2-diol

A1A8O

A1A8O
Name:	(2S)-2-amino-2-{1-[(5M)-5-(3,5-dichloropyridin-2-yl)isoquinolin-1-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one
Formula:	C25 H27 Cl2 N5 O
SMILES:	NC(C(=O)N1CCCC1)C1CCN(CC1)c1nccc2c1cccc2c1ncc(Cl)cc1Cl
InChi:	InChI=1S/C25H27Cl2N5O/c26-17-14-21(27)23(30-15-17)19-4-3-5-20-18(19)6-9-29-24(20)31-12-7-16(8-13-31)22(28)25(33)32-10-1-2-11-32/h3-6,9,14-16,22H,1-2,7-8,10-13,28H2/t22-/m0/s1
Definition date:	2024-09-20
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	(2S)-2-amino-2-{1-[(5M)-5-(3,5-dichloropyridin-2-yl)isoquinolin-1-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one

ZWB

ZWB
Name:	(3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},7~{S},8~{a}~{S})-7-bromanyl-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
Formula:	C20 H30 Br N O4
SMILES:	CC1(C)C[CH](Br)C[C]2(C)[CH](C[CH](O)[CH]3CC(=O)NC3=O)C(=C)[CH](O)C[CH]12
InChi:	InChI=1S/C20H30BrNO4/c1-10-13(6-15(24)12-5-17(25)22-18(12)26)20(4)9-11(21)8-19(2,3)16(20)7-14(10)23/h11-16,23-24H,1,5-9H2,2-4H3,(H,22,25,26)/t11-,12+,13-,14-,15-,16-,20+/m0/s1
Definition date:	2023-07-05
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	(3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},7~{S},8~{a}~{S})-7-bromanyl-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione

A1BHB

A1BHB
Name:	N-[(8S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]quinoline-5-carboxamide
Formula:	C16 H15 N5 O
SMILES:	O=C(Nc1cnn2CCNCc12)c1cccc2ncccc21
InChi:	InChI=1S/C16H15N5O/c22-16(12-3-1-5-13-11(12)4-2-6-18-13)20-14-9-19-21-8-7-17-10-15(14)21/h1-6,9,17H,7-8,10H2,(H,20,22)
Definition date:	2024-11-11
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	N-[(8S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]quinoline-5-carboxamide

A1BU5

A1BU5
Name:	(2S,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-2,5-methanopyrido[3,4-f][1,4]oxazepine-9-carbonitrile
Formula:	C15 H15 F2 N3 O2
SMILES:	FC(F)C(C)(C)C(=O)N1CC2CC1c1cncc(C#N)c1O2
InChi:	InChI=1S/C15H15F2N3O2/c1-15(2,13(16)17)14(21)20-7-9-3-11(20)10-6-19-5-8(4-18)12(10)22-9/h5-6,9,11,13H,3,7H2,1-2H3/t9-,11-/m0/s1
Definition date:	2025-01-27
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	(2S,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-2,5-methanopyrido[3,4-f][1,4]oxazepine-9-carbonitrile

A1BVR

A1BVR
Name:	5-(5-bromo-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidin]-1'-yl)-3-chloropyridine-2-carbonitrile
Formula:	C19 H16 Br Cl N4 O
SMILES:	Clc1cc(cnc1C#N)N1CCC2(CC1)C(=O)N(C)c1ccc(Br)cc12
InChi:	InChI=1S/C19H16BrClN4O/c1-24-17-3-2-12(20)8-14(17)19(18(24)26)4-6-25(7-5-19)13-9-15(21)16(10-22)23-11-13/h2-3,8-9,11H,4-7H2,1H3
Definition date:	2025-01-31
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	5-(5-bromo-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidin]-1'-yl)-3-chloropyridine-2-carbonitrile

A1BWY

A1BWY
Name:	(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4S)-4-[1-(difluoromethyl)-1H-pyrazol-4-yl]cyclohexyl}amino)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
Formula:	C29 H31 F3 N8 O2
SMILES:	FC(F)n1cc(cn1)C1CCC(Nc2cc(ncc2C(=O)NCC(F)C(C)(C)O)c2ccc3cc(C#N)cnn32)CC1
InChi:	InChI=1S/C29H31F3N8O2/c1-29(2,42)26(30)15-35-27(41)22-14-34-24(25-8-7-21-9-17(11-33)12-37-40(21)25)10-23(22)38-20-5-3-18(4-6-20)19-13-36-39(16-19)28(31)32/h7-10,12-14,16,18,20,26,28,42H,3-6,15H2,1-2H3,(H,34,38)(H,35,41)/t18-,20+,26-/m0/s1
Definition date:	2025-02-14
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4S)-4-[1-(difluoromethyl)-1H-pyrazol-4-yl]cyclohexyl}amino)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

A1BWZ

A1BWZ
Name:	(6P)-4-{[(1S)-1-cyanoethyl]amino}-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
Formula:	C22 H22 F N7 O2
SMILES:	CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC(C)C#N)c1ccc2cc(cnn12)C#N
InChi:	InChI=1S/C22H22FN7O2/c1-13(8-24)29-17-7-18(19-5-4-15-6-14(9-25)10-28-30(15)19)26-11-16(17)21(31)27-12-20(23)22(2,3)32/h4-7,10-11,13,20,32H,12H2,1-3H3,(H,26,29)(H,27,31)
Definition date:	2025-02-14
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	(6P)-4-{[(1S)-1-cyanoethyl]amino}-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

A1CAV

A1CAV
Name:	(3S)-3-(6-oxo-6,8-dihydro-2H,7H-spiro[furo[2,3-e]isoindole-3,4'-piperidin]-7-yl)piperidine-2,6-dione
Formula:	C19 H21 N3 O4
SMILES:	O=C1NC(=O)CCC1N1Cc2c3OCC4(CCNCC4)c3ccc2C1=O
InChi:	InChI=1S/C19H21N3O4/c23-15-4-3-14(17(24)21-15)22-9-12-11(18(22)25)1-2-13-16(12)26-10-19(13)5-7-20-8-6-19/h1-2,14,20H,3-10H2,(H,21,23,24)/t14-/m0/s1
Definition date:	2025-04-28
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	(3S)-3-(6-oxo-6,8-dihydro-2H,7H-spiro[furo[2,3-e]isoindole-3,4'-piperidin]-7-yl)piperidine-2,6-dione

A1CAW

A1CAW
Name:	(1P)-1-[(4S)-8H-spiro[furo[2,3-c]imidazo[1,2-a]pyridine-7,4'-piperidin]-3-yl]pyrimidine-2,4(1H,3H)-dione
Formula:	C17 H17 N5 O3
SMILES:	O=C1C=CN(C(=O)N1)c1cnc2c3OCC4(CCNCC4)c3ccn12
InChi:	InChI=1S/C17H17N5O3/c23-12-2-8-22(16(24)20-12)13-9-19-15-14-11(1-7-21(13)15)17(10-25-14)3-5-18-6-4-17/h1-2,7-9,18H,3-6,10H2,(H,20,23,24)
Definition date:	2025-04-28
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	(1P)-1-[(4S)-8H-spiro[furo[2,3-c]imidazo[1,2-a]pyridine-7,4'-piperidin]-3-yl]pyrimidine-2,4(1H,3H)-dione

A1IBY

A1IBY
Name:	3-chloranyl-~{N}-(pyridin-2-ylmethyl)benzamide
Formula:	C13 H11 Cl N2 O
SMILES:	Clc1cccc(c1)C(=O)NCc2ccccn2
InChi:	InChI=1S/C13H11ClN2O/c14-11-5-3-4-10(8-11)13(17)16-9-12-6-1-2-7-15-12/h1-8H,9H2,(H,16,17)
Definition date:	2024-05-20
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	3-chloranyl-~{N}-(pyridin-2-ylmethyl)benzamide

A1IBZ

A1IBZ
Name:	(2~{S})-2-acetamido-~{N}-[(2~{S},3~{R})-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-6-[[(3~{R})-3-(3,4-dichlorophenyl)sulfanylbutanoyl]amino]hexanamide
Formula:	C22 H32 Cl2 N4 O5 S
SMILES:	C[CH](O)[CH](NC(=O)[CH](CCCCNC(=O)C[CH](C)Sc1ccc(Cl)c(Cl)c1)NC(C)=O)C(N)=O
InChi:	InChI=1S/C22H32Cl2N4O5S/c1-12(34-15-7-8-16(23)17(24)11-15)10-19(31)26-9-5-4-6-18(27-14(3)30)22(33)28-20(13(2)29)21(25)32/h7-8,11-13,18,20,29H,4-6,9-10H2,1-3H3,(H2,25,32)(H,26,31)(H,27,30)(H,28,33)/t12-,13-,18+,20+/m1/s1
Definition date:	2024-05-20
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	(2~{S})-2-acetamido-~{N}-[(2~{S},3~{R})-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-6-[[(3~{R})-3-(3,4-dichlorophenyl)sulfanylbutanoyl]amino]hexanamide

A1IPF

A1IPF
Name:	(3~{a}~{S},8~{a}~{R})-2-[8,8-bis(chloranyl)-7-propan-2-yl-7$l^{3}-oxa-8$l^{5}-ruthenabicyclo[4.3.0]nona-1(6),2,4-trien-8-yl]-1,3-bis(2,4,6-trimethylphenyl)-3~{a},7,8,8~{a}-tetrahydroimidazo[4,5-d][1,2,7]thiadiazepine 6,6-dioxide
Formula:	C33 H44 Cl2 N4 O3 Ru S
SMILES:	CC(C)[O+]1c2ccccc2C[Ru]1(Cl)(Cl)C3N([CH]4CN[S](=O)(=O)NC[CH]4N3c5c(C)cc(C)cc5C)c6c(C)cc(C)cc6C
InChi:	InChI=1S/C23H31N4O2S.C10H13O.2ClH.Ru/c1-14-7-16(3)22(17(4)8-14)26-13-27(23-18(5)9-15(2)10-19(23)6)21-12-25-30(28,29)24-11-20(21)26
Definition date:	2024-09-23
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	(3~{a}~{R},8~{a}~{R})-2-[8,8-bis(chloranyl)-7-propan-2-yl-7-oxonia-8$l^{5}-ruthenabicyclo[4.3.0]nona-1(6),2,4-trien-8-yl]-1,3-bis(2,4,6-trimethylphenyl)-3~{a},4,5,7,8,8~{a}-hexahydro-2~{H}-imidazo[4,5-d][1,2,7]thiadiazepine 6,6-dioxide

A1IUV

A1IUV
Name:	6-[2-(dimethylamino)ethylamino]-3-oxidanyl-indeno[2,1-c]quinolin-7-one
Formula:	C20 H19 N3 O2
SMILES:	CN(C)CCNc1nc2cc(O)ccc2c3c4ccccc4C(=O)c13
InChi:	InChI=1S/C20H19N3O2/c1-23(2)10-9-21-20-18-17(13-5-3-4-6-14(13)19(18)25)15-8-7-12(24)11-16(15)22-20/h3-8,11,24H,9-10H2,1-2H3,(H,21,22)
Definition date:	2024-11-21
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	6-[2-(dimethylamino)ethylamino]-3-oxidanyl-indeno[2,1-c]quinolin-7-one

A1JAF

A1JAF
Name:	3-[(1,3-dimethylpyrazol-4-yl)amino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide
Formula:	C18 H20 N10 O
SMILES:	CNc1nc(Nc2cn(C)nc2C)c(nc1c3cncc4n(C)cnc34)C(N)=O
InChi:	InChI=1S/C18H20N10O/c1-9-11(7-28(4)26-9)23-18-15(16(19)29)24-14(17(20-2)25-18)10-5-21-6-12-13(10)22-8-27(12)3/h5-8H,1-4H3,(H2,19,29)(H2,20,23,25)
Definition date:	2025-04-08
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	3-[(1,3-dimethylpyrazol-4-yl)amino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide

A1L1Z

A1L1Z
Name:	Herbacetin
Formula:	C15 H10 O7
SMILES:	Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)c(O)c3O2
InChi:	InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H
Synonyms:	2-(4-hydroxyphenyl)-3,5,7,8-tetrakis(oxidanyl)chromen-4-one
Definition date:	2024-05-23
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	2-(4-hydroxyphenyl)-3,5,7,8-tetrakis(oxidanyl)chromen-4-one

A1L3F

A1L3F
Name:	(5-chloranylpyridin-2-yl)methanamine
Formula:	C6 H7 Cl N2
SMILES:	NCc1ccc(Cl)cn1
InChi:	InChI=1S/C6H7ClN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H,3,8H2
Definition date:	2024-08-02
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	(5-chloranylpyridin-2-yl)methanamine

A1L4H

A1L4H
Name:	4-[3-(hydroxymethyl)phenoxy]-~{N}-methyl-~{N}-[3-methyl-4-[[(3~{S})-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
Formula:	C28 H39 N3 O3
SMILES:	C[CH]1CN(CCN1)Cc2ccc(cc2C)N(C)C(=O)[CH]3CC[CH](CC3)Oc4cccc(CO)c4
InChi:	InChI=1S/C28H39N3O3/c1-20-15-25(10-7-24(20)18-31-14-13-29-21(2)17-31)30(3)28(33)23-8-11-26(12-9-23)34-27-6-4-5-22(16-27)19-32/h4-7,10,15-16,21,23,26,29,32H,8-9,11-14,17-19H2,1-3H3/t21-,23-,26-/m0/s1
Synonyms:	DS-3801b
Definition date:	2024-10-01
Last modified:	2025-05-23
Release date:	2025-05-28
Identifier:	4-[3-(hydroxymethyl)phenoxy]-~{N}-methyl-~{N}-[3-methyl-4-[[(3~{S})-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

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